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

• ChemBase编号: 726492
• 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(cc(c1)F)F)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NCc1cc(F)cc(c1)F)C(C)C)C)C
• InChI: InChI=1S/C22H27F2N3O3/c1-13(2)10-26(5)22(30)19-12-27(14(3)4)11-18(20(19)28)21(29)25-9-15-6-16(23)8-17(24)7-15/h6-8,11-14H,9-10H2,1-5H3,(H,25,29)
• InChIKey: KLTUZLRLEPKQCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.989788
• 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: 41.60604 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: 1.57
• LOG S: -6.1
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5