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1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[(3-methylpyridin-2-yl)methyl]piperidine-3-carboxamide
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ChemBase ID:
320454
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Molecular Formular:
C24H29N5O2
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Molecular Mass:
419.51936
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Monoisotopic Mass:
419.23212519
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SMILES and InChIs
SMILES:
c1(nc(c2c(n1)ccc(c2)OCC)C)N1CC(C(=O)NCc2ncccc2C)CCC1
Canonical SMILES:
CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(C1)C(=O)NCc1ncccc1C
InChI:
InChI=1S/C24H29N5O2/c1-4-31-19-9-10-21-20(13-19)17(3)27-24(28-21)29-12-6-8-18(15-29)23(30)26-14-22-16(2)7-5-11-25-22/h5,7,9-11,13,18H,4,6,8,12,14-15H2,1-3H3,(H,26,30)
InChIKey:
CINPZZIHIYQNDS-UHFFFAOYSA-N
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Cite this record
CBID:320454 http://www.chembase.cn/molecule-320454.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[(3-methylpyridin-2-yl)methyl]piperidine-3-carboxamide
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IUPAC Traditional name
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1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[(3-methylpyridin-2-yl)methyl]piperidine-3-carboxamide
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Synonyms
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1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[(3-methyl-2-pyridinyl)methyl]-3-piperidinecarboxamide
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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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13.970599
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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3.185657
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LogD (pH = 7.4)
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3.2884462
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Log P
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3.2898448
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Molar Refractivity
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120.8999 cm3
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Polarizability
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47.13643 Å3
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Polar Surface Area
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80.24 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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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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Log P
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3.94
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LOG S
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-6.35
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Polar Surface Area
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80.24 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent