N3-tert-butyl-4-oxo-1-(propan-2-yl)-N5-[1-(thiophen-3-yl)propan-2-yl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 469076
• 分子式: C21H29N3O3S
• 平均质量: 403.53826
• 单一同位素质量: 403.1929628
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(C)(C)C)C(=O)NC(Cc1cscc1)C
• Canonical SMILES: CC(NC(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)Cc1cscc1
• InChI: InChI=1S/C21H29N3O3S/c1-13(2)24-10-16(18(25)17(11-24)20(27)23-21(4,5)6)19(26)22-14(3)9-15-7-8-28-12-15/h7-8,10-14H,9H2,1-6H3,(H,22,26)(H,23,27)
• InChIKey: VOXJNZNVLNGDEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-tert-butyl-4-oxo-1-(propan-2-yl)-N5-[1-(thiophen-3-yl)propan-2-yl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-tert-butyl-1-isopropyl-4-oxo-N5-[1-(thiophen-3-yl)propan-2-yl]pyridine-3,5-dicarboxamide
• 别名: N-(tert-butyl)-1-isopropyl-N'-[1-methyl-2-(3-thienyl)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 1.45
• LOG S: -6.2

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.85243
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7022462
• LogD (pH = 7.4): 2.7022467
• Log P: 2.7022467
• 摩尔折射率: 112.3627 cm^3
• 极化性: 42.716732 Å^3
• 极化表面积: 78.51 Å^2