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

• ChemBase编号: 561932
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c12c(nc(nc1N(CCc1ncccc1)C)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N(CCc2ccccn2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H22N6/c1-4-7-15-20-16(14-12-19-23(3)17(14)21-15)22(2)11-9-13-8-5-6-10-18-13/h5-6,8,10,12H,4,7,9,11H2,1-3H3
• InChIKey: GUFWQWKKRWRAAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7309432
• LogD (pH = 7.4): 3.08077
• Log P: 3.0866005
• 摩尔折射率: 103.1333 cm^3
• 极化性: 34.67903 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -1.45
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6