N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 383621
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c12C(C(=O)NCCc3nc(nc(c3)O)C)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H20N4O4/c1-10-20-11(7-16(23)21-10)5-6-19-18(25)14-9-17(24)22-15-4-3-12(26-2)8-13(14)15/h3-4,7-8,14H,5-6,9H2,1-2H3,(H,19,25)(H,22,24)(H,20,21,23)
• InChIKey: ZQEKNRONVHCIKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[2-(6-hydroxy-2-methyl-4-pyrimidinyl)ethyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.005312
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0758605
• LogD (pH = 7.4): 1.0758629
• Log P: 1.0758735
• 摩尔折射率: 95.9808 cm^3
• 极化性: 35.80287 Å^3
• 极化表面积: 113.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.22
• LOG S: -2.07
• 极化表面积: 113.44 Å^2
• 可自由旋转的化学键: 5