N-({2-[(3,4-dimethoxyphenyl)methyl]-6-oxo-1,6-dihydropyrimidin-4-yl}methyl)acetamide

• ChemBase编号: 746172
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1([nH]c(=O)cc(n1)CNC(=O)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc(CNC(=O)C)cc(=O)[nH]1
• InChI: InChI=1S/C16H19N3O4/c1-10(20)17-9-12-8-16(21)19-15(18-12)7-11-4-5-13(22-2)14(6-11)23-3/h4-6,8H,7,9H2,1-3H3,(H,17,20)(H,18,19,21)
• InChIKey: DVAJACGLZKKLFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(3,4-dimethoxyphenyl)methyl]-6-oxo-1,6-dihydropyrimidin-4-yl}methyl)acetamide
• IUPAC传统名: N-({2-[(3,4-dimethoxyphenyl)methyl]-6-oxo-1H-pyrimidin-4-yl}methyl)acetamide
• 别名: N-{[2-(3,4-dimethoxybenzyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.203445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.123037905
• LogD (pH = 7.4): -0.12895669
• Log P: -0.122959115
• 摩尔折射率: 85.4621 cm^3
• 极化性: 32.310898 Å^3
• 极化表面积: 89.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.18
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 6