1-(2-methylpropyl)-4-oxo-N3-(propan-2-yl)-N5-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 548364
• 分子式: C21H25F3N4O3
• 平均质量: 438.4434096
• 单一同位素质量: 438.18787534
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)CC(C)C)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: CC(Cn1cc(C(=O)NC(C(F)(F)F)c2ccccn2)c(=O)c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C21H25F3N4O3/c1-12(2)9-28-10-14(19(30)26-13(3)4)17(29)15(11-28)20(31)27-18(21(22,23)24)16-7-5-6-8-25-16/h5-8,10-13,18H,9H2,1-4H3,(H,26,30)(H,27,31)
• InChIKey: ICOOLNAWAZNTLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-4-oxo-N3-(propan-2-yl)-N5-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-isopropyl-1-(2-methylpropyl)-4-oxo-N5-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: 1-isobutyl-N-isopropyl-4-oxo-N'-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 9.329222
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4295468
• LogD (pH = 7.4): 2.4331589
• Log P: 2.437764
• 摩尔折射率: 108.538 cm^3
• 极化性: 40.632164 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -6.13
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5