N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 346834
• 分子式: C14H19N7
• 平均质量: 285.34756
• 单一同位素质量: 285.17019364
• SMILES: c12c(c(nc(n2)C)NCc2c([nH]nc2C)C)c(nn1C)C
• Canonical SMILES: Cc1nc(NCc2c(C)n[nH]c2C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C14H19N7/c1-7-11(8(2)19-18-7)6-15-13-12-9(3)20-21(5)14(12)17-10(4)16-13/h6H2,1-5H3,(H,18,19)(H,15,16,17)
• InChIKey: JGIPKZBOXYLIKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.044061
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1174741
• LogD (pH = 7.4): 1.1205573
• Log P: 1.1205968
• 摩尔折射率: 95.6704 cm^3
• 极化性: 30.386297 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.41
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 3