N5-[(3,4-difluorophenyl)methyl]-N3-methyl-N3-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 489167
• 分子式: C22H27F2N3O3
• 平均质量: 419.4648864
• 单一同位素质量: 419.20204818
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1cc(c(cc1)F)F)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NCc1ccc(c(c1)F)F)C(C)C)C)C
• InChI: InChI=1S/C22H27F2N3O3/c1-13(2)10-26(5)22(30)17-12-27(14(3)4)11-16(20(17)28)21(29)25-9-15-6-7-18(23)19(24)8-15/h6-8,11-14H,9-10H2,1-5H3,(H,25,29)
• InChIKey: QUIJUIMVCJJNTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-[(3,4-difluorophenyl)methyl]-N3-methyl-N3-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-[(3,4-difluorophenyl)methyl]-1-isopropyl-N3-methyl-N3-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N'-(3,4-difluorobenzyl)-N-isobutyl-1-isopropyl-N-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.990089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9159913
• LogD (pH = 7.4): 2.9159918
• Log P: 2.9159918
• 摩尔折射率: 111.3512 cm^3
• 极化性: 41.603966 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -6.1
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5