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

• ChemBase编号: 481743
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: c12c(nc(nc1N(Cc1c(n[nH]c1)c1ccccc1)C)C)n(nc2)C
• Canonical SMILES: Cc1nc(N(Cc2c[nH]nc2c2ccccc2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H19N7/c1-12-21-17(15-10-20-25(3)18(15)22-12)24(2)11-14-9-19-23-16(14)13-7-5-4-6-8-13/h4-10H,11H2,1-3H3,(H,19,23)
• InChIKey: XNHQRVUHEOGVJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4713125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1020842
• LogD (pH = 7.4): 3.250216
• Log P: 3.252475
• 摩尔折射率: 110.3367 cm^3
• 极化性: 37.895714 Å^3
• 极化表面积: 75.52 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: 1.74
• LOG S: -3.12
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4