6-(4-benzyl-6-hydroxy-1,4-diazepane-1-carbonyl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 851642
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O4/c1-20-16(10-17(25)21(2)19(20)27)18(26)23-9-8-22(12-15(24)13-23)11-14-6-4-3-5-7-14/h3-7,10,15,24H,8-9,11-13H2,1-2H3
• InChIKey: FKGITQWUYVEDOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-benzyl-6-hydroxy-1,4-diazepane-1-carbonyl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-(4-benzyl-6-hydroxy-1,4-diazepane-1-carbonyl)-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-[(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)carbonyl]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 14.49599
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3357265
• LogD (pH = 7.4): -0.64415693
• Log P: -0.1986451
• 摩尔折射率: 101.3088 cm^3
• 极化性: 38.37908 Å^3
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.52
• 极化表面积: 87.78 Å^2
• 可自由旋转的化学键: 3