N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 556742
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: c12c(c(nc(n1)C)NCC(c1c(C)cccc1)N(C)C)cnn2C
• Canonical SMILES: Cc1nc(NCC(c2ccccc2C)N(C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H24N6/c1-12-8-6-7-9-14(12)16(23(3)4)11-19-17-15-10-20-24(5)18(15)22-13(2)21-17/h6-10,16H,11H2,1-5H3,(H,19,21,22)
• InChIKey: UUJNECLUMLOOQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N~2~-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N~1~,N~1~-dimethyl-1-(2-methylphenyl)-1,2-ethanediamine

理论计算性质

JChem

• Acid pKa: 18.223059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32647407
• LogD (pH = 7.4): 1.4281778
• Log P: 2.816861
• 摩尔折射率: 110.3808 cm^3
• 极化性: 37.109745 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.71
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5