5-[(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 710146
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CN1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H24N4O3/c1-2-16-13-22(12-15-10-20-19(26)21-18(15)25)9-8-17(24)23(16)11-14-6-4-3-5-7-14/h3-7,10,16H,2,8-9,11-13H2,1H3,(H2,20,21,25,26)
• InChIKey: NSEHRMUFRBXLJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.680339
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4972508
• LogD (pH = 7.4): 0.23888278
• Log P: 0.70260245
• 摩尔折射率: 97.8139 cm^3
• 极化性: 37.733856 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 2.06
• LOG S: -3.56
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 5