N-[4-({[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]carbamoyl}methyl)phenyl]butanamide

• ChemBase编号: 342392
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H26N4O3/c1-4-5-18(25)23-17-8-6-16(7-9-17)13-19(26)21-10-11-24-15(3)12-14(2)22-20(24)27/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,21,26)(H,23,25)
• InChIKey: ALYBAENSYXRLHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]carbamoyl}methyl)phenyl]butanamide
• IUPAC传统名: N-[4-({[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]carbamoyl}methyl)phenyl]butanamide
• 别名: N-[4-(2-{[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]amino}-2-oxoethyl)phenyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.161369
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2744346
• LogD (pH = 7.4): 1.2744348
• Log P: 1.2744349
• 摩尔折射率: 106.4775 cm^3
• 极化性: 39.489353 Å^3
• 极化表面积: 90.87 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: 1.19
• LOG S: -2.92
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 8