1-cyclopentyl-3-methyl-4-[2-(pyridin-2-yl)pyrimidin-5-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 423436
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c12c(c(nn1C1CCCC1)C)C(c1cnc(nc1)c1ncccc1)CC(=O)N2
• Canonical SMILES: O=C1CC(c2cnc(nc2)c2ccccn2)c2c(N1)n(nc2C)C1CCCC1
• InChI: InChI=1S/C21H22N6O/c1-13-19-16(14-11-23-20(24-12-14)17-8-4-5-9-22-17)10-18(28)25-21(19)27(26-13)15-6-2-3-7-15/h4-5,8-9,11-12,15-16H,2-3,6-7,10H2,1H3,(H,25,28)
• InChIKey: MTMUPPUITFMFOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-methyl-4-[2-(pyridin-2-yl)pyrimidin-5-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-cyclopentyl-3-methyl-4-[2-(pyridin-2-yl)pyrimidin-5-yl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-cyclopentyl-3-methyl-4-(2-pyridin-2-ylpyrimidin-5-yl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.227151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3989284
• LogD (pH = 7.4): 2.399389
• Log P: 2.3993955
• 摩尔折射率: 127.5374 cm^3
• 极化性: 40.478474 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.28
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 3