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

• ChemBase编号: 682129
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c12c(c(nc(n1)c1cnccc1)N1CC(CNC(=O)C)CCC1)c(nn2C)C
• Canonical SMILES: CC(=O)NCC1CCCN(C1)c1nc(nc2c1c(C)nn2C)c1cccnc1
• InChI: InChI=1S/C20H25N7O/c1-13-17-19(26(3)25-13)23-18(16-7-4-8-21-11-16)24-20(17)27-9-5-6-15(12-27)10-22-14(2)28/h4,7-8,11,15H,5-6,9-10,12H2,1-3H3,(H,22,28)
• InChIKey: MSOCZCNUQOMRRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.600464
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5552006
• LogD (pH = 7.4): 1.5707802
• Log P: 1.5709822
• 摩尔折射率: 130.0386 cm^3
• 极化性: 41.444233 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.53
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4