3-{1-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl}propanamide

• ChemBase编号: 367345
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c12c(c(nc(n1)c1ncccc1)N1CC(CCC(=O)N)CCC1)c(nn2C)C
• Canonical SMILES: NC(=O)CCC1CCCN(C1)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C20H25N7O/c1-13-17-19(26(2)25-13)23-18(15-7-3-4-10-22-15)24-20(17)27-11-5-6-14(12-27)8-9-16(21)28/h3-4,7,10,14H,5-6,8-9,11-12H2,1-2H3,(H2,21,28)
• InChIKey: JPSFHZAOUZEUIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.094152
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.322768
• LogD (pH = 7.4): 2.323635
• Log P: 2.323646
• 摩尔折射率: 129.425 cm^3
• 极化性: 41.451702 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: 0.56
• LOG S: -3.94
• 极化表面积: 102.82 Å^2
• 可自由旋转的化学键: 5