N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 683925
• 分子式: C16H14N4O3
• 平均质量: 310.30736
• 单一同位素质量: 310.10659033
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCc1cc(ncn1)O
• Canonical SMILES: Oc1ncnc(c1)CCNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C16H14N4O3/c21-14-7-10(18-9-19-14)5-6-17-16(23)12-8-15(22)20-13-4-2-1-3-11(12)13/h1-4,7-9H,5-6H2,(H,17,23)(H,20,22)(H,18,19,21)
• InChIKey: BKERVPSEOXMCDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[2-(6-hydroxy-4-pyrimidinyl)ethyl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.722764
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.91529924
• LogD (pH = 7.4): 0.9152822
• Log P: 0.9153026
• 摩尔折射率: 85.7458 cm^3
• 极化性: 31.321634 Å^3
• 极化表面积: 104.21 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: 5
• 质子供体: 3
• Log P: -1.2
• LOG S: -1.75
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 4