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

• ChemBase编号: 820603
• 分子式: C18H26N8
• 平均质量: 354.45264
• 单一同位素质量: 354.22804287
• SMILES: c12c(nc(nc1N(Cc1n(cnn1)C(C)C)C)C1CCCC1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C1CCCC1)Cc1nncn1C(C)C
• InChI: InChI=1S/C18H26N8/c1-12(2)26-11-19-23-15(26)10-24(3)17-14-9-20-25(4)18(14)22-16(21-17)13-7-5-6-8-13/h9,11-13H,5-8,10H2,1-4H3
• InChIKey: RDUDQFPUOUSHLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2928886
• LogD (pH = 7.4): 2.350932
• Log P: 2.3517249
• 摩尔折射率: 115.0484 cm^3
• 极化性: 38.151505 Å^3
• 极化表面积: 77.55 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: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.71
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5