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

• ChemBase编号: 471214
• 分子式: C25H28N4O3S2
• 平均质量: 496.64482
• 单一同位素质量: 496.16028278
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCC1)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CN(C(=O)c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C25H28N4O3S2/c1-28(12-17-15-34-24(27-17)21-8-5-11-33-21)25(32)20-14-29(18-9-10-18)13-19(22(20)30)23(31)26-16-6-3-2-4-7-16/h5,8,11,13-16,18H,2-4,6-7,9-10,12H2,1H3,(H,26,31)
• InChIKey: HMGYZTCBHXUNGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-cyclohexyl-1-cyclopropyl-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: N5-cyclohexyl-1-cyclopropyl-N3-methyl-4-oxo-N3-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyridine-3,5-dicarboxamide
• 别名: N'-cyclohexyl-1-cyclopropyl-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: 14.910472
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4198933
• LogD (pH = 7.4): 3.4199195
• Log P: 3.41992
• 摩尔折射率: 142.9099 cm^3
• 极化性: 51.19616 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -6.38
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7