5-hydroxy-N-[(6-methylquinolin-5-yl)methyl]pyrazine-2-carboxamide

• ChemBase编号: 840032
• 分子式: C16H14N4O2
• 平均质量: 294.30796
• 单一同位素质量: 294.11167571
• SMILES: c1(C(=O)NCc2c3c(nccc3)ccc2C)ncc(nc1)O
• Canonical SMILES: Oc1cnc(cn1)C(=O)NCc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C16H14N4O2/c1-10-4-5-13-11(3-2-6-17-13)12(10)7-20-16(22)14-8-19-15(21)9-18-14/h2-6,8-9H,7H2,1H3,(H,19,21)(H,20,22)
• InChIKey: SEGOGABGWJVNAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-[(6-methylquinolin-5-yl)methyl]pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-[(6-methylquinolin-5-yl)methyl]pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-[(6-methylquinolin-5-yl)methyl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.708686
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6568115
• LogD (pH = 7.4): 1.6820513
• Log P: 1.684509
• 摩尔折射率: 81.2168 cm^3
• 极化性: 31.792046 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.6
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 3