5-(8-methoxy-2-methylquinolin-5-yl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 652739
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)c1c2c(nc(cc2)C)c(cc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H15N3O3/c1-8-4-5-11-10(6-7-12(22-3)14(11)17-8)13-9(2)18-16(21)19-15(13)20/h4-7H,1-3H3,(H2,18,19,20,21)
• InChIKey: LUXIOIIRLPIHAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(8-methoxy-2-methylquinolin-5-yl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(8-methoxy-2-methylquinolin-5-yl)-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-(8-methoxy-2-methylquinolin-5-yl)-6-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.903418
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1458528
• LogD (pH = 7.4): 1.1448737
• Log P: 1.1462231
• 摩尔折射率: 81.2165 cm^3
• 极化性: 31.946259 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.04
• 极化表面积: 87.84 Å^2
• 可自由旋转的化学键: 2