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

• ChemBase编号: 426089
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: n1n(c2c(c1C)c(ncn2)NCCc1ncccc1C)C
• Canonical SMILES: Cc1cccnc1CCNc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C15H18N6/c1-10-5-4-7-16-12(10)6-8-17-14-13-11(2)20-21(3)15(13)19-9-18-14/h4-5,7,9H,6,8H2,1-3H3,(H,17,18,19)
• InChIKey: CZXCUGZTTJWKLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.806316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.031536203
• LogD (pH = 7.4): 1.3525194
• Log P: 1.401248
• 摩尔折射率: 94.6789 cm^3
• 极化性: 30.917181 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -1.47
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4