4-benzyl-3-ethyl-1-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-1,4-diazepan-5-one

• ChemBase编号: 824574
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C21H26N4O3/c1-3-18-14-24(20(27)11-17-12-22-15(2)23-21(17)28)10-9-19(26)25(18)13-16-7-5-4-6-8-16/h4-8,12,18H,3,9-11,13-14H2,1-2H3,(H,22,23,28)
• InChIKey: NAAJRCUCQVWSNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 9.2351465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49854228
• LogD (pH = 7.4): 0.4930748
• Log P: 0.4986541
• 摩尔折射率: 105.5748 cm^3
• 极化性: 40.616787 Å^3
• 极化表面积: 82.08 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: 1
• Log P: 1.33
• LOG S: -3.12
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 5