6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepane-1-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 853522
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H22N4O4/c1-2-14-12-22(18(26)15-10-16(24)21-19(27)20-15)9-8-17(25)23(14)11-13-6-4-3-5-7-13/h3-7,10,14H,2,8-9,11-12H2,1H3,(H2,20,21,24,27)
• InChIKey: DAQKBGQPIDKZIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepane-1-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepane-1-carbonyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-[(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)carbonyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.813687
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25998712
• LogD (pH = 7.4): 0.24394861
• Log P: 0.26019618
• 摩尔折射率: 98.8762 cm^3
• 极化性: 37.460087 Å^3
• 极化表面积: 98.82 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: 2
• Log P: 0.42
• LOG S: -2.26
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 4