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

• ChemBase编号: 559039
• 分子式: C14H19N7
• 平均质量: 285.34756
• 单一同位素质量: 285.17019364
• SMILES: n1n(c2c(c1C)c(ncn2)NCC(n1ncc(c1)C)C)C
• Canonical SMILES: Cc1cnn(c1)C(CNc1ncnc2c1c(C)nn2C)C
• InChI: InChI=1S/C14H19N7/c1-9-5-18-21(7-9)10(2)6-15-13-12-11(3)19-20(4)14(12)17-8-16-13/h5,7-8,10H,6H2,1-4H3,(H,15,16,17)
• InChIKey: QVSDWFNERSBQLO-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)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3-dimethyl-N-[2-(4-methylpyrazol-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3-dimethyl-N-[2-(4-methyl-1H-pyrazol-1-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.81116
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3587692
• LogD (pH = 7.4): 1.186754
• Log P: 1.2221186
• 摩尔折射率: 105.4572 cm^3
• 极化性: 30.468521 Å^3
• 极化表面积: 73.45 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: 1.46
• LOG S: -2.53
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4