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

• ChemBase编号: 750289
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: c12c(nc(nc1N(CCn1c(ncc1)C)C)C1CCCC1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C1CCCC1)CCn1ccnc1C
• InChI: InChI=1S/C18H25N7/c1-13-19-8-9-25(13)11-10-23(2)17-15-12-20-24(3)18(15)22-16(21-17)14-6-4-5-7-14/h8-9,12,14H,4-7,10-11H2,1-3H3
• InChIKey: WODADPIDOLUMNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N,1-dimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N,1-dimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N,1-dimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)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): 1.7129327
• LogD (pH = 7.4): 2.5656593
• Log P: 2.8134935
• 摩尔折射率: 110.2549 cm^3
• 极化性: 37.107586 Å^3
• 极化表面积: 64.66 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: 0.99
• LOG S: -5.14
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5