2-hydroxy-6-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 491325
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(c(nc(cc1)C)O)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1ccc(nc1O)C
• InChI: InChI=1S/C19H18N4O3/c1-12-5-7-15(11-21-12)26-19-14(4-3-9-20-19)10-22-17(24)16-8-6-13(2)23-18(16)25/h3-9,11H,10H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: LEOPXJFDYUAWPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-6-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: 2-hydroxy-6-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyridine-3-carboxamide
• 别名: 2-hydroxy-6-methyl-N-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 10.195742
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2802858
• LogD (pH = 7.4): 2.4146588
• Log P: 2.4173954
• 摩尔折射率: 96.2067 cm^3
• 极化性: 36.386906 Å^3
• 极化表面积: 97.23 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: 2
• Log P: 3.47
• LOG S: -5.52
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 5