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

• ChemBase编号: 737576
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c12c(nc(nc1N(Cc1ncccc1C)C)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N(Cc2ncccc2C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H22N6/c1-5-7-15-20-16(13-10-19-23(4)17(13)21-15)22(3)11-14-12(2)8-6-9-18-14/h6,8-10H,5,7,11H2,1-4H3
• InChIKey: YNXOGPHOWNEXBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(3-methylpyridin-2-yl)methyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1-dimethyl-N-[(3-methylpyridin-2-yl)methyl]-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1-dimethyl-N-[(3-methyl-2-pyridinyl)methyl]-6-propyl-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): 3.2433724
• LogD (pH = 7.4): 3.3935034
• Log P: 3.395627
• 摩尔折射率: 103.4751 cm^3
• 极化性: 34.67661 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 1.76
• LOG S: -1.67
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5