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

• ChemBase编号: 676146
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1sccc1)C(=O)NC(C)(C)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)NCc1cccs1
• InChI: InChI=1S/C19H25N3O3S/c1-12(2)22-10-14(17(24)20-9-13-7-6-8-26-13)16(23)15(11-22)18(25)21-19(3,4)5/h6-8,10-12H,9H2,1-5H3,(H,20,24)(H,21,25)
• InChIKey: LUMPBSHYIZYGJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.038471
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1294494
• LogD (pH = 7.4): 2.1294496
• Log P: 2.1294498
• 摩尔折射率: 102.973 cm^3
• 极化性: 39.045918 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.01
• LOG S: -6.02
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5