2-[4-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)piperidin-1-yl]acetamide

• ChemBase编号: 720469
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c12c(c(nc(n1)CCC)NC1CCN(CC(=O)N)CC1)cnn2C
• Canonical SMILES: CCCc1nc(NC2CCN(CC2)CC(=O)N)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H25N7O/c1-3-4-14-20-15(12-9-18-22(2)16(12)21-14)19-11-5-7-23(8-6-11)10-13(17)24/h9,11H,3-8,10H2,1-2H3,(H2,17,24)(H,19,20,21)
• InChIKey: CLBOIKWRLXPBSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)piperidin-1-yl]acetamide
• IUPAC传统名: 2-[4-({1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}amino)piperidin-1-yl]acetamide
• 别名: 2-{4-[(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.775778
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4229398
• LogD (pH = 7.4): 0.17090522
• Log P: 0.36527413
• 摩尔折射率: 105.6235 cm^3
• 极化性: 35.44514 Å^3
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.44
• LOG S: -1.99
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 6