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

• ChemBase编号: 510934
• 分子式: C18H19N7S
• 平均质量: 365.45536
• 单一同位素质量: 365.14226464
• SMILES: c12nc(nc(c1cnn2C)NCCc1nc(c(s1)C)C)c1cnccc1
• Canonical SMILES: Cc1sc(nc1C)CCNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C18H19N7S/c1-11-12(2)26-15(22-11)6-8-20-17-14-10-21-25(3)18(14)24-16(23-17)13-5-4-7-19-9-13/h4-5,7,9-10H,6,8H2,1-3H3,(H,20,23,24)
• InChIKey: BEBGOORDRCLYHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.83345
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6649144
• LogD (pH = 7.4): 2.6803234
• Log P: 2.6805217
• 摩尔折射率: 125.1627 cm^3
• 极化性: 38.96065 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: 1.92
• LOG S: -3.5
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5