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

• ChemBase编号: 488411
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c12c(c(nc(n1)C)NCCn1c(cc3c1cccc3)C)cnn2C
• Canonical SMILES: Cc1nc(NCCn2c(C)cc3c2cccc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H20N6/c1-12-10-14-6-4-5-7-16(14)24(12)9-8-19-17-15-11-20-23(3)18(15)22-13(2)21-17/h4-7,10-11H,8-9H2,1-3H3,(H,19,21,22)
• InChIKey: LITHLDJFMODPIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.466599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8353672
• LogD (pH = 7.4): 2.8356695
• Log P: 2.8356733
• 摩尔折射率: 108.2596 cm^3
• 极化性: 37.036045 Å^3
• 极化表面积: 60.56 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -5.83
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 4