5-[2-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-oxoethyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 703220
• 分子式: C14H20N4O4
• 平均质量: 308.333
• 单一同位素质量: 308.14845514
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C14H20N4O4/c1-9-15-6-11(14(22)16-9)5-13(21)18-4-3-17(10(2)19)7-12(20)8-18/h6,12,20H,3-5,7-8H2,1-2H3,(H,15,16,22)
• InChIKey: HVWPWSLEPNGHPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.235144
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.905213
• LogD (pH = 7.4): -2.9106972
• Log P: -2.905118
• 摩尔折射率: 77.8726 cm^3
• 极化性: 29.912205 Å^3
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.1
• LOG S: -0.96
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 2