6-cyclopentyl-1-methyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 730741
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: c12nc(nc(c1cnn2C)NCc1c(n2ncnc2)cccc1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1ccccc1n1cncn1)C1CCCC1
• InChI: InChI=1S/C20H22N8/c1-27-20-16(11-23-27)19(25-18(26-20)14-6-2-3-7-14)22-10-15-8-4-5-9-17(15)28-13-21-12-24-28/h4-5,8-9,11-14H,2-3,6-7,10H2,1H3,(H,22,25,26)
• InChIKey: HWLWWFDMBLGGNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-1-methyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-1-methyl-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-1-methyl-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.59
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.049358
• LogD (pH = 7.4): 3.049568
• Log P: 3.0495706
• 摩尔折射率: 121.7873 cm^3
• 极化性: 41.116 Å^3
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 17.602533
• 质子受体: 6