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

• ChemBase编号: 385923
• 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)NC(c1sccc1)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NC(c1cccs1)C)C(C)C)C)C
• InChI: InChI=1S/C21H29N3O3S/c1-13(2)10-23(6)21(27)17-12-24(14(3)4)11-16(19(17)25)20(26)22-15(5)18-8-7-9-28-18/h7-9,11-15H,10H2,1-6H3,(H,22,26)
• InChIKey: FTEXOJAILRFCSL-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-[1-(thiophen-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-isopropyl-N3-methyl-N3-(2-methylpropyl)-4-oxo-N5-[1-(thiophen-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-isobutyl-1-isopropyl-N-methyl-4-oxo-N'-[1-(2-thienyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.653117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9600437
• LogD (pH = 7.4): 2.9600441
• Log P: 2.9600444
• 摩尔折射率: 112.2271 cm^3
• 极化性: 42.717793 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: 1.24
• LOG S: -5.47
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5