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

• ChemBase编号: 585411
• 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)NCC(C)C)C(=O)NCc1sccc1
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)NCc1cccs1)C(C)C)C
• InChI: InChI=1S/C19H25N3O3S/c1-12(2)8-20-18(24)15-10-22(13(3)4)11-16(17(15)23)19(25)21-9-14-6-5-7-26-14/h5-7,10-13H,8-9H2,1-4H3,(H,20,24)(H,21,25)
• InChIKey: TWJUVZIKDHEWJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.056031
• 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
• 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.23
• LOG S: -5.95
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5