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

• ChemBase编号: 698360
• 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(cc1)C)CC)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C21H22N4O3/c1-4-25-15(3)8-10-18(21(25)27)19(26)24-12-16-6-5-11-22-20(16)28-17-9-7-14(2)23-13-17/h5-11,13H,4,12H2,1-3H3,(H,24,26)
• InChIKey: SQZSWAINFGAWFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-6-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-oxopyridine-3-carboxamide
• 别名: 1-ethyl-6-methyl-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: 14.501262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1816534
• LogD (pH = 7.4): 1.3165883
• Log P: 1.3186383
• 摩尔折射率: 107.7475 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.01
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 6