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

• ChemBase编号: 792041
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c12c(nc(nc1N(Cc1ncccc1C)C)C1CCCC1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C1CCCC1)Cc1ncccc1C
• InChI: InChI=1S/C19H24N6/c1-13-7-6-10-20-16(13)12-24(2)18-15-11-21-25(3)19(15)23-17(22-18)14-8-4-5-9-14/h6-7,10-11,14H,4-5,8-9,12H2,1-3H3
• InChIKey: ZQANCPMOKLCQNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N,1-dimethyl-N-[(3-methylpyridin-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N,1-dimethyl-N-[(3-methylpyridin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N,1-dimethyl-N-[(3-methyl-2-pyridinyl)methyl]-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): 3.7645533
• LogD (pH = 7.4): 3.8804975
• Log P: 3.8820934
• 摩尔折射率: 110.8484 cm^3
• 极化性: 37.63127 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.22
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4