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

• ChemBase编号: 467534
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C19H18N4O4/c1-12-5-6-14(10-21-12)27-19-13(4-3-7-20-19)9-23-18(25)15-8-16(24)17(26-2)11-22-15/h3-8,10-11H,9H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: GSGPDYKAVKTDBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: 5-methoxy-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-4-oxo-1H-pyridine-2-carboxamide
• 别名: 5-methoxy-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.282562
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5623045
• LogD (pH = 7.4): 0.6919243
• Log P: 0.6993578
• 摩尔折射率: 99.8038 cm^3
• 极化性: 37.290386 Å^3
• 极化表面积: 102.44 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: 6
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.63
• 极化表面积: 106.2 Å^2
• 可自由旋转的化学键: 6