4-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-2-one

• ChemBase编号: 474880
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c1(c2c(nc(n1)c1ncccc1)n(nc2C)C)N1C(C(=O)NCC1)C
• Canonical SMILES: O=C1NCCN(C1C)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C17H19N7O/c1-10-13-15(23(3)22-10)20-14(12-6-4-5-7-18-12)21-16(13)24-9-8-19-17(25)11(24)2/h4-7,11H,8-9H2,1-3H3,(H,19,25)
• InChIKey: XOWQFTZIIHBDMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.861199
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6915329
• LogD (pH = 7.4): 1.6916621
• Log P: 1.6916639
• 摩尔折射率: 115.4502 cm^3
• 极化性: 35.93108 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: -1.1
• LOG S: -2.7
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 2