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

• ChemBase编号: 792755
• 分子式: C21H29N3O3S
• 平均质量: 403.53826
• 单一同位素质量: 403.1929628
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCc1sccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NCCc1cccs1)C(C)C)C)C
• InChI: InChI=1S/C21H29N3O3S/c1-14(2)11-23(5)21(27)18-13-24(15(3)4)12-17(19(18)25)20(26)22-9-8-16-7-6-10-28-16/h6-7,10,12-15H,8-9,11H2,1-5H3,(H,22,26)
• InChIKey: PDIZTUQXFXHOLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.359044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.83213
• LogD (pH = 7.4): 2.8321307
• Log P: 2.8321307
• 摩尔折射率: 112.6737 cm^3
• 极化性: 42.718235 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.06
• LOG S: -5.8
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6