N3-methyl-1-(3-methylbutyl)-4-oxo-N5-[1-(thiophen-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 583835
• 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)CCC(C)C)C(=O)NC)C(=O)NC(c1sccc1)C
• Canonical SMILES: CNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NC(c1cccs1)C
• InChI: InChI=1S/C19H25N3O3S/c1-12(2)7-8-22-10-14(18(24)20-4)17(23)15(11-22)19(25)21-13(3)16-6-5-9-26-16/h5-6,9-13H,7-8H2,1-4H3,(H,20,24)(H,21,25)
• InChIKey: CNAYPTGOJXZGEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.565691
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3296
• LogD (pH = 7.4): 2.3296
• Log P: 2.3296003
• 摩尔折射率: 102.841 cm^3
• 极化性: 39.04584 Å^3
• 极化表面积: 78.51 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 1.23
• LOG S: -5.79
• 极化表面积: 80.2 Å^2