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

• ChemBase编号: 497593
• 分子式: C22H28FN3O3
• 平均质量: 401.4744232
• 单一同位素质量: 401.21146999
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1cc(F)ccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NCc1cccc(c1)F)C(C)C)C)C
• InChI: InChI=1S/C22H28FN3O3/c1-14(2)11-25(5)22(29)19-13-26(15(3)4)12-18(20(19)27)21(28)24-10-16-7-6-8-17(23)9-16/h6-9,12-15H,10-11H2,1-5H3,(H,24,28)
• InChIKey: HMERRABPYZTDII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.629921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7732892
• LogD (pH = 7.4): 2.77329
• Log P: 2.77329
• 摩尔折射率: 111.1348 cm^3
• 极化性: 41.884747 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: 1.43
• LOG S: -5.77
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5