2-hydroxy-N-methyl-N-(quinolin-5-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 407854
• 分子式: C17H15N3O2
• 平均质量: 293.3199
• 单一同位素质量: 293.11642674
• SMILES: C(=O)(c1c(nccc1)O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccnc1O)Cc1cccc2c1cccn2
• InChI: InChI=1S/C17H15N3O2/c1-20(17(22)14-7-4-10-19-16(14)21)11-12-5-2-8-15-13(12)6-3-9-18-15/h2-10H,11H2,1H3,(H,19,21)
• InChIKey: POVVOKZZMATXPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-methyl-N-(quinolin-5-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-hydroxy-N-methyl-N-(quinolin-5-ylmethyl)pyridine-3-carboxamide
• 别名: 2-hydroxy-N-methyl-N-(5-quinolinylmethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 10.016951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8584707
• LogD (pH = 7.4): 2.8753195
• Log P: 2.8765857
• 摩尔折射率: 83.6012 cm^3
• 极化性: 32.764397 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.13
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3