N-[4-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]carbamoyl}methyl)phenyl]butanamide

• ChemBase编号: 485216
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc(cc(n1)C)C)CCNC(=O)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C20H26N4O2/c1-4-5-19(25)24-17-8-6-16(7-9-17)13-20(26)21-11-10-18-22-14(2)12-15(3)23-18/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,21,26)(H,24,25)
• InChIKey: GXKIQGOGAABIAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]carbamoyl}methyl)phenyl]butanamide
• IUPAC传统名: N-[4-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]carbamoyl}methyl)phenyl]butanamide
• 别名: N-[4-(2-{[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}-2-oxoethyl)phenyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.145403
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.319489
• LogD (pH = 7.4): 2.3202417
• Log P: 2.3202515
• 摩尔折射率: 102.8454 cm^3
• 极化性: 38.794014 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.99
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 8