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

• ChemBase编号: 697683
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: c12c(c(nc(n1)c1ccncc1)NCc1ncccc1C)c(nn2C)C
• Canonical SMILES: Cc1cccnc1CNc1nc(nc2c1c(C)nn2C)c1ccncc1
• InChI: InChI=1S/C19H19N7/c1-12-5-4-8-21-15(12)11-22-18-16-13(2)25-26(3)19(16)24-17(23-18)14-6-9-20-10-7-14/h4-10H,11H2,1-3H3,(H,22,23,24)
• InChIKey: BMHYLZXCGWAJPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.405714
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.479312
• LogD (pH = 7.4): 2.4907792
• Log P: 2.4909267
• 摩尔折射率: 123.2337 cm^3
• 极化性: 38.534325 Å^3
• 极化表面积: 81.41 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: 0.89
• LOG S: -1.18
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4