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

• ChemBase编号: 497950
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: c12c(nc(nc1N(CCC(=O)N)C)c1ccncc1)n(nc2)C
• Canonical SMILES: NC(=O)CCN(c1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C15H17N7O/c1-21(8-5-12(16)23)14-11-9-18-22(2)15(11)20-13(19-14)10-3-6-17-7-4-10/h3-4,6-7,9H,5,8H2,1-2H3,(H2,16,23)
• InChIKey: OBPSHYCJUYCEDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.891081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7059573
• LogD (pH = 7.4): 0.7080198
• Log P: 0.7080462
• 摩尔折射率: 108.5085 cm^3
• 极化性: 33.047413 Å^3
• 极化表面积: 102.82 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: -0.79
• LOG S: -2.11
• 极化表面积: 102.82 Å^2
• 可自由旋转的化学键: 5