1,5,6-trimethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 496350
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1cc(C)c(n(c1=O)C)C
• InChI: InChI=1S/C21H22N4O3/c1-13-10-18(21(27)25(4)15(13)3)19(26)24-11-16-6-5-9-22-20(16)28-17-8-7-14(2)23-12-17/h5-10,12H,11H2,1-4H3,(H,24,26)
• InChIKey: GUDANQKUVDTQLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5,6-trimethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1,5,6-trimethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-oxopyridine-3-carboxamide
• 别名: 1,5,6-trimethyl-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: 14.499971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0682067
• LogD (pH = 7.4): 1.2031416
• Log P: 1.2051916
• 摩尔折射率: 107.2809 cm^3
• 极化性: 40.25138 Å^3
• 极化表面积: 84.42 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: 1
• Log P: 1.29
• LOG S: -3.06
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 5