2-(4-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}phenyl)-2-methylpropanenitrile

• ChemBase编号: 561460
• 分子式: C17H18N4
• 平均质量: 278.35162
• 单一同位素质量: 278.1531466
• SMILES: c1(nc(nc2c1CCC2)N)c1ccc(C(C#N)(C)C)cc1
• Canonical SMILES: N#CC(c1ccc(cc1)c1nc(N)nc2c1CCC2)(C)C
• InChI: InChI=1S/C17H18N4/c1-17(2,10-18)12-8-6-11(7-9-12)15-13-4-3-5-14(13)20-16(19)21-15/h6-9H,3-5H2,1-2H3,(H2,19,20,21)
• InChIKey: WGOKQGDEELTIMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}phenyl)-2-methylpropanenitrile
• IUPAC传统名: 2-(4-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}phenyl)-2-methylpropanenitrile
• 别名: 2-[4-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)phenyl]-2-methylpropanenitrile

理论计算性质

JChem

• Acid pKa: 17.409945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5770912
• LogD (pH = 7.4): 3.608554
• Log P: 3.6089704
• 摩尔折射率: 83.9527 cm^3
• 极化性: 32.49413 Å^3
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.83
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 2