4,6-dimethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 659912
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C20H20N4O3/c1-12-9-14(3)24-19(26)17(12)18(25)23-10-15-5-4-8-21-20(15)27-16-7-6-13(2)22-11-16/h4-9,11H,10H2,1-3H3,(H,23,25)(H,24,26)
• InChIKey: UUNUDGMLVJCIOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 4,6-dimethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.034679
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.84452945
• LogD (pH = 7.4): 0.9793763
• Log P: 0.9815156
• 摩尔折射率: 102.3842 cm^3
• 极化性: 38.41281 Å^3
• 极化表面积: 93.21 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: 5
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.62
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 5