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

• ChemBase编号: 390677
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c12c(c(nc(n1)c1cnccc1)N(CCc1ncccc1)C)c(nn2C)C
• Canonical SMILES: CN(c1nc(nc2c1c(C)nn2C)c1cccnc1)CCc1ccccn1
• InChI: InChI=1S/C20H21N7/c1-14-17-19(26(2)12-9-16-8-4-5-11-22-16)23-18(15-7-6-10-21-13-15)24-20(17)27(3)25-14/h4-8,10-11,13H,9,12H2,1-3H3
• InChIKey: UNPPVQHMPSLTIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-[2-(pyridin-2-yl)ethyl]-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1,3-trimethyl-N-[2-(pyridin-2-yl)ethyl]-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1,3-trimethyl-6-(3-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): 2.563233
• LogD (pH = 7.4): 2.8231893
• Log P: 2.8276918
• 摩尔折射率: 127.1267 cm^3
• 极化性: 40.38245 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: 1.91
• LOG S: -2.15
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5