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

• ChemBase编号: 549734
• 分子式: C18H20N8
• 平均质量: 348.405
• 单一同位素质量: 348.18109268
• SMILES: c12c(c(nc(n1)c1ncccc1)NCCn1ncc(c1)C)c(nn2C)C
• Canonical SMILES: Cc1cnn(c1)CCNc1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C18H20N8/c1-12-10-21-26(11-12)9-8-20-17-15-13(2)24-25(3)18(15)23-16(22-17)14-6-4-5-7-19-14/h4-7,10-11H,8-9H2,1-3H3,(H,20,22,23)
• InChIKey: SPJGKQBSRFYHJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 133.9206 cm^3
• 极化性: 38.008076 Å^3
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 17.773489
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.364054
• LogD (pH = 7.4): 2.3643067
• Log P: 2.36431

Provided by Chembridge

• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.58