5-(2-methoxyquinolin-3-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 684285
• 分子式: C14H11N3O3
• 平均质量: 269.25544
• 单一同位素质量: 269.08004123
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)c1c(nc2c(c1)cccc2)OC
• Canonical SMILES: COc1nc2ccccc2cc1c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C14H11N3O3/c1-20-13-9(10-7-15-14(19)17-12(10)18)6-8-4-2-3-5-11(8)16-13/h2-7H,1H3,(H2,15,17,18,19)
• InChIKey: UZUAABYEZWSVLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyquinolin-3-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-methoxyquinolin-3-yl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-(2-methoxyquinolin-3-yl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.6180105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4071242
• LogD (pH = 7.4): 1.4046457
• Log P: 1.4072378
• 摩尔折射率: 71.1194 cm^3
• 极化性: 28.342218 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -2.8
• 极化表面积: 87.84 Å^2
• 可自由旋转的化学键: 2