N-butyl-2-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)acetamide

• ChemBase编号: 418116
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c12c(nc(nc1N(CC(=O)NCCCC)C)C1CCCC1)n(nc2)C
• Canonical SMILES: CCCCNC(=O)CN(c1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C18H28N6O/c1-4-5-10-19-15(25)12-23(2)17-14-11-20-24(3)18(14)22-16(21-17)13-8-6-7-9-13/h11,13H,4-10,12H2,1-3H3,(H,19,25)
• InChIKey: OGFHJGHNHZFBJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)acetamide
• IUPAC传统名: N-butyl-2-({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)acetamide
• 别名: N~1~-butyl-N~2~-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N~2~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 15.434608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9051228
• LogD (pH = 7.4): 2.9614205
• Log P: 2.962188
• 摩尔折射率: 110.5508 cm^3
• 极化性: 37.5931 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.87
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7