4-benzyl-3-ethyl-1-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 580874
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccccc2)CC)c(=O)[nH]c(nc1)C
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C20H24N4O3/c1-3-16-13-23(20(27)17-11-21-14(2)22-19(17)26)10-9-18(25)24(16)12-15-7-5-4-6-8-15/h4-8,11,16H,3,9-10,12-13H2,1-2H3,(H,21,22,26)
• InChIKey: XOFVHRFLHDFYRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(2-methyl-4-oxo-3H-pyrimidine-5-carbonyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 9.010804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5658986
• LogD (pH = 7.4): 0.5567189
• Log P: 0.56601983
• 摩尔折射率: 101.0256 cm^3
• 极化性: 38.779533 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.19
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4