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

• ChemBase编号: 831832
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C21H22N4O3/c1-13(2)18-9-8-17(20(27)25-18)19(26)24-11-15-5-4-10-22-21(15)28-16-7-6-14(3)23-12-16/h4-10,12-13H,11H2,1-3H3,(H,24,26)(H,25,27)
• InChIKey: QEUAKFLJXJSSJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-isopropyl-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: 10.694531
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4886621
• LogD (pH = 7.4): 1.6234043
• Log P: 1.6256496
• 摩尔折射率: 107.0978 cm^3
• 极化性: 40.25138 Å^3
• 极化表面积: 93.21 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: 2
• Log P: 1.18
• LOG S: -2.97
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 6