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N-ethyl-5-methyl-N-(2-methylprop-2-en-1-yl)-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
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ChemBase ID:
341559
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Molecular Formular:
C26H32N4O2S
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Molecular Mass:
464.62288
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Monoisotopic Mass:
464.22459728
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SMILES and InChIs
SMILES:
c1(c(c2c(s1)ncnc2NCC1(c2ccccc2)CCOCC1)C)C(=O)N(CC(=C)C)CC
Canonical SMILES:
CCN(C(=O)c1sc2c(c1C)c(ncn2)NCC1(CCOCC1)c1ccccc1)CC(=C)C
InChI:
InChI=1S/C26H32N4O2S/c1-5-30(15-18(2)3)25(31)22-19(4)21-23(28-17-29-24(21)33-22)27-16-26(11-13-32-14-12-26)20-9-7-6-8-10-20/h6-10,17H,2,5,11-16H2,1,3-4H3,(H,27,28,29)
InChIKey:
KGHVWRWVTRYEKT-UHFFFAOYSA-N
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Cite this record
CBID:341559 http://www.chembase.cn/molecule-341559.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-ethyl-5-methyl-N-(2-methylprop-2-en-1-yl)-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
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IUPAC Traditional name
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N-ethyl-5-methyl-N-(2-methylprop-2-en-1-yl)-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
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Synonyms
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N-ethyl-5-methyl-N-(2-methyl-2-propen-1-yl)-4-{[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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18.6039
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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4.567803
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LogD (pH = 7.4)
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4.5693026
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Log P
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4.569322
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Molar Refractivity
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136.1993 cm3
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Polarizability
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51.137226 Å3
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Polar Surface Area
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67.35 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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4.47
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LOG S
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-5.08
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Polar Surface Area
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67.35 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent