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

• ChemBase编号: 424614
• 分子式: C25H30N4O3S2
• 平均质量: 498.6607
• 单一同位素质量: 498.17593284
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(CC)C)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CCC(NC(=O)c1cn(cc(c1=O)C(=O)N(Cc1csc(n1)c1cccs1)C)C1CCCC1)C
• InChI: InChI=1S/C25H30N4O3S2/c1-4-16(2)26-23(31)19-13-29(18-8-5-6-9-18)14-20(22(19)30)25(32)28(3)12-17-15-34-24(27-17)21-10-7-11-33-21/h7,10-11,13-16,18H,4-6,8-9,12H2,1-3H3,(H,26,31)
• InChIKey: OZWCHBALYUUQAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-(butan-2-yl)-1-cyclopentyl-N3-methyl-4-oxo-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-(sec-butyl)-N3-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyridine-3,5-dicarboxamide
• 别名: N'-(sec-butyl)-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: 14.999131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8056655
• LogD (pH = 7.4): 3.8056917
• Log P: 3.805692
• 摩尔折射率: 144.7891 cm^3
• 极化性: 51.916294 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: 2.38
• LOG S: -6.71
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7