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5-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
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ChemBase ID:
420286
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Molecular Formular:
C18H19N5O2S
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Molecular Mass:
369.44076
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Monoisotopic Mass:
369.12594587
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SMILES and InChIs
SMILES:
c12c(C(=O)N3Cc4c(sc(c4)C(=O)NC)CC3)cnn1c(cc(n2)C)C
Canonical SMILES:
CNC(=O)c1cc2c(s1)CCN(C2)C(=O)c1cnn2c1nc(C)cc2C
InChI:
InChI=1S/C18H19N5O2S/c1-10-6-11(2)23-16(21-10)13(8-20-23)18(25)22-5-4-14-12(9-22)7-15(26-14)17(24)19-3/h6-8H,4-5,9H2,1-3H3,(H,19,24)
InChIKey:
PVDQDVWQNAJMOI-UHFFFAOYSA-N
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Cite this record
CBID:420286 http://www.chembase.cn/molecule-420286.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
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IUPAC Traditional name
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5-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-N-methyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
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Synonyms
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5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-N-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-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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13.7845335
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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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LogD (pH = 5.5)
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1.1658906
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LogD (pH = 7.4)
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1.1658951
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Log P
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1.1658953
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Molar Refractivity
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111.0683 cm3
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Polarizability
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36.56303 Å3
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Polar Surface Area
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79.6 Å2
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Rotatable Bonds
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2
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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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-0.94
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LOG S
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-2.4
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Polar Surface Area
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79.6 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent