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

• ChemBase编号: 589665
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)N(Cc1cscc1)C
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)N(Cc1cscc1)C)C(C)C)C
• InChI: InChI=1S/C20H27N3O3S/c1-13(2)8-21-19(25)16-10-23(14(3)4)11-17(18(16)24)20(26)22(5)9-15-6-7-27-12-15/h6-7,10-14H,8-9H2,1-5H3,(H,21,25)
• InChIKey: JGGNWQKUJKTQCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.274284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4110296
• LogD (pH = 7.4): 2.41103
• Log P: 2.41103
• 摩尔折射率: 108.0242 cm^3
• 极化性: 40.878838 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.15
• LOG S: -5.17
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5