N-methyl-5-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 623090
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c12c([nH]nc2CCN(c2nc(nc3c2CCC3)c2ccccc2)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C21H22N6O/c1-22-21(28)18-15-12-27(11-10-17(15)25-26-18)20-14-8-5-9-16(14)23-19(24-20)13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3,(H,22,28)(H,25,26)
• InChIKey: DBMDTSAFTPVNGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-5-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-methyl-5-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.38946
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7643402
• LogD (pH = 7.4): 3.1235979
• Log P: 3.1352584
• 摩尔折射率: 120.2173 cm^3
• 极化性: 40.382877 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.92
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3