N-methyl-3-{methyl[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propanamide

• ChemBase编号: 421235
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c12c(nc(nc1N(CCC(=O)NC)C)c1cnccc1)n(nc2)C
• Canonical SMILES: CNC(=O)CCN(c1nc(nc2c1cnn2C)c1cccnc1)C
• InChI: InChI=1S/C16H19N7O/c1-17-13(24)6-8-22(2)15-12-10-19-23(3)16(12)21-14(20-15)11-5-4-7-18-9-11/h4-5,7,9-10H,6,8H2,1-3H3,(H,17,24)
• InChIKey: SKJJBLVNRBXKMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{methyl[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propanamide
• IUPAC传统名: N-methyl-3-{methyl[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}propanamide
• 别名: N~1~,N~3~-dimethyl-N~3~-[1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.5360985
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.935437
• LogD (pH = 7.4): 0.9435287
• Log P: 0.9436331
• 摩尔折射率: 113.4052 cm^3
• 极化性: 34.88883 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.52
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5