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

• ChemBase编号: 320019
• 分子式: C19H27N7
• 平均质量: 353.46458
• 单一同位素质量: 353.2327939
• SMILES: c1(c(n(nc1C)C)C)CN(c1c2c(nc(n1)C1CCCC1)n(nc2)C)C
• Canonical SMILES: Cc1nn(c(c1CN(c1nc(nc2c1cnn2C)C1CCCC1)C)C)C
• InChI: InChI=1S/C19H27N7/c1-12-16(13(2)25(4)23-12)11-24(3)18-15-10-20-26(5)19(15)22-17(21-18)14-8-6-7-9-14/h10,14H,6-9,11H2,1-5H3
• InChIKey: NOALNXTXXATMJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N,1-dimethyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N,1-dimethyl-N-[(trimethylpyrazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N,1-dimethyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)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): 3.1547713
• LogD (pH = 7.4): 3.1568956
• Log P: 3.1569228
• 摩尔折射率: 127.1309 cm^3
• 极化性: 38.85711 Å^3
• 极化表面积: 64.66 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: 2.09
• LOG S: -5.5
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4