1-cyclopentyl-N3-methyl-4-oxo-N5-(prop-2-en-1-yl)-N3-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 550754
• 分子式: C24H26N4O3S2
• 平均质量: 482.61824
• 单一同位素质量: 482.14463271
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC=C)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)N(Cc1csc(n1)c1cccs1)C)C1CCCC1
• InChI: InChI=1S/C24H26N4O3S2/c1-3-10-25-22(30)18-13-28(17-7-4-5-8-17)14-19(21(18)29)24(31)27(2)12-16-15-33-23(26-16)20-9-6-11-32-20/h3,6,9,11,13-15,17H,1,4-5,7-8,10,12H2,2H3,(H,25,30)
• InChIKey: HYIDENWAHHPUQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N3-methyl-4-oxo-N5-(prop-2-en-1-yl)-N3-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclopentyl-N3-methyl-4-oxo-N5-(prop-2-en-1-yl)-N3-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyridine-3,5-dicarboxamide
• 别名: N'-allyl-1-cyclopentyl-N-methyl-4-oxo-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.887316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2410102
• LogD (pH = 7.4): 3.2410362
• Log P: 3.2410364
• 摩尔折射率: 140.2604 cm^3
• 极化性: 49.835026 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -6.33
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 8