2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methyl-N-(quinolin-5-ylmethyl)acetamide

• ChemBase编号: 622693
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: O=c1[nH]cc(c(=O)[nH]1)CC(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C17H16N4O3/c1-21(15(22)8-12-9-19-17(24)20-16(12)23)10-11-4-2-6-14-13(11)5-3-7-18-14/h2-7,9H,8,10H2,1H3,(H2,19,20,23,24)
• InChIKey: PECDVPXCJHREEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methyl-N-(quinolin-5-ylmethyl)acetamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)-N-methyl-N-(quinolin-5-ylmethyl)acetamide
• 别名: 2-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-methyl-N-(5-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.673495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16900972
• LogD (pH = 7.4): 0.1846097
• Log P: 0.18712369
• 摩尔折射率: 86.7423 cm^3
• 极化性: 34.32824 Å^3
• 极化表面积: 91.4 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: 0.56
• LOG S: -2.04
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 4