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

• ChemBase编号: 437231
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c12c(n(nc1c1cnccc1)C)NC(=O)CC2c1cnc(nc1)N1CCCC1
• Canonical SMILES: O=C1CC(c2cnc(nc2)N2CCCC2)c2c(N1)n(C)nc2c1cccnc1
• InChI: InChI=1S/C20H21N7O/c1-26-19-17(18(25-26)13-5-4-6-21-10-13)15(9-16(28)24-19)14-11-22-20(23-12-14)27-7-2-3-8-27/h4-6,10-12,15H,2-3,7-9H2,1H3,(H,24,28)
• InChIKey: VOKITDRLJVHUBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.193786
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.520625
• LogD (pH = 7.4): 1.5388744
• Log P: 1.5391133
• 摩尔折射率: 118.1734 cm^3
• 极化性: 40.522144 Å^3
• 极化表面积: 88.83 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.81
• 极化表面积: 88.83 Å^2