2-{[(2-cyclohexylpyrimidin-5-yl)methyl](methyl)amino}-N,N-dimethylpropanamide

• ChemBase编号: 721517
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: C(=O)(C(N(Cc1cnc(nc1)C1CCCCC1)C)C)N(C)C
• Canonical SMILES: CC(C(=O)N(C)C)N(Cc1cnc(nc1)C1CCCCC1)C
• InChI: InChI=1S/C17H28N4O/c1-13(17(22)20(2)3)21(4)12-14-10-18-16(19-11-14)15-8-6-5-7-9-15/h10-11,13,15H,5-9,12H2,1-4H3
• InChIKey: KLFYOCIYPLGFDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-cyclohexylpyrimidin-5-yl)methyl](methyl)amino}-N,N-dimethylpropanamide
• IUPAC传统名: 2-{[(2-cyclohexylpyrimidin-5-yl)methyl](methyl)amino}-N,N-dimethylpropanamide
• 别名: N~2~-[(2-cyclohexylpyrimidin-5-yl)methyl]-N~1~,N~1~,N~2~-trimethylalaninamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0255533
• LogD (pH = 7.4): 2.121621
• Log P: 2.1905546
• 摩尔折射率: 89.2857 cm^3
• 极化性: 34.40305 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.67
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5