2-methyl-1-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one

• ChemBase编号: 849724
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c1(c2c(nc(n1)c1cnccc1)n(nc2)C)N1CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)c1nc(nc2c1cnn2C)c1cccnc1)C
• InChI: InChI=1S/C17H19N7O/c1-11-8-19-14(25)5-7-24(11)17-13-10-20-23(2)16(13)21-15(22-17)12-4-3-6-18-9-12/h3-4,6,9-11H,5,7-8H2,1-2H3,(H,19,25)
• InChIKey: LGTVKNHTRTVIHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one
• IUPAC传统名: 2-methyl-1-[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one
• 别名: 2-methyl-1-[1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.087262
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1724097
• LogD (pH = 7.4): 1.1804975
• Log P: 1.180602
• 摩尔折射率: 115.855 cm^3
• 极化性: 36.002956 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.12
• LOG S: -2.01
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 2