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4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
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ChemBase ID:
322144
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Molecular Formular:
C23H30N4O3S
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Molecular Mass:
442.5743
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Monoisotopic Mass:
442.20386184
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SMILES and InChIs
SMILES:
c1(c(c2c(s1)ncnc2NCCc1cc(c(cc1)OC)OC)C)C(=O)N(CC(C)C)C
Canonical SMILES:
COc1cc(CCNc2ncnc3c2c(C)c(s3)C(=O)N(CC(C)C)C)ccc1OC
InChI:
InChI=1S/C23H30N4O3S/c1-14(2)12-27(4)23(28)20-15(3)19-21(25-13-26-22(19)31-20)24-10-9-16-7-8-17(29-5)18(11-16)30-6/h7-8,11,13-14H,9-10,12H2,1-6H3,(H,24,25,26)
InChIKey:
MIWIPJDVBKNFBP-UHFFFAOYSA-N
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Cite this record
CBID:322144 http://www.chembase.cn/molecule-322144.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
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IUPAC Traditional name
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4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
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Synonyms
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4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-isobutyl-N,5-dimethylthieno[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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19.011503
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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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4.244864
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LogD (pH = 7.4)
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4.2463865
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Log P
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4.246406
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Molar Refractivity
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126.2576 cm3
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Polarizability
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47.256462 Å3
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Polar Surface Area
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76.58 Å2
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Rotatable Bonds
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9
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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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4.17
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LOG S
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-5.37
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Polar Surface Area
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76.58 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent