1,3-dimethyl-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 493026
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: c12c(c(nc(n1)c1ccncc1)NC(Cc1nc(ccc1)C)C)c(nn2C)C
• Canonical SMILES: CC(Nc1nc(nc2c1c(C)nn2C)c1ccncc1)Cc1cccc(n1)C
• InChI: InChI=1S/C21H23N7/c1-13-6-5-7-17(23-13)12-14(2)24-20-18-15(3)27-28(4)21(18)26-19(25-20)16-8-10-22-11-9-16/h5-11,14H,12H2,1-4H3,(H,24,25,26)
• InChIKey: SCBAIOMLTRVMHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3-dimethyl-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3-dimethyl-N-[1-methyl-2-(6-methyl-2-pyridinyl)ethyl]-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.146957
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.106723
• LogD (pH = 7.4): 2.7718995
• Log P: 2.7931225
• 摩尔折射率: 131.9022 cm^3
• 极化性: 42.146786 Å^3
• 极化表面积: 81.41 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: 1.8
• LOG S: -2.16
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5