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

• ChemBase编号: 545359
• 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)CC(C)C)C(=O)NCc1sccc1)C(=O)NC(C)C
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2cccs2)c(=O)c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C19H25N3O3S/c1-12(2)9-22-10-15(18(24)20-8-14-6-5-7-26-14)17(23)16(11-22)19(25)21-13(3)4/h5-7,10-13H,8-9H2,1-4H3,(H,20,24)(H,21,25)
• InChIKey: VNPXIOGQFWAXDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 102.9116 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: 7
• 里宾斯基五规则: true
• Acid pKa: 14.049821
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.319793
• LogD (pH = 7.4): 2.3197932
• Log P: 2.3197932

Provided by Chembridge

• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 1.23
• LOG S: -5.71