N,1,3-trimethyl-6-(pyridin-2-yl)-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 471359
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c12c(c(nc(n1)c1ncccc1)N(CCc1ncccc1)C)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(nc(n2)c1ccccn1)N(CCc1ccccn1)C)C
• InChI: InChI=1S/C20H21N7/c1-14-17-19(26(2)13-10-15-8-4-6-11-21-15)23-18(16-9-5-7-12-22-16)24-20(17)27(3)25-14/h4-9,11-12H,10,13H2,1-3H3
• InChIKey: CGMMYDVKGXCLBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-6-(pyridin-2-yl)-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1,3-trimethyl-6-(pyridin-2-yl)-N-[2-(pyridin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1,3-trimethyl-6-(2-pyridinyl)-N-[2-(2-pyridinyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9657586
• LogD (pH = 7.4): 3.2105002
• Log P: 3.214805
• 摩尔折射率: 126.7547 cm^3
• 极化性: 40.390053 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.14
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5