5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-tert-butyl-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 602170
• 分子式: C25H31N5O3S
• 平均质量: 481.61034
• 单一同位素质量: 481.21476088
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(C)(C)C)C(=O)N1CCN(c2nc3c(s2)cccc3)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C25H31N5O3S/c1-16(2)30-14-17(22(32)27-25(3,4)5)21(31)18(15-30)23(33)28-10-12-29(13-11-28)24-26-19-8-6-7-9-20(19)34-24/h6-9,14-16H,10-13H2,1-5H3,(H,27,32)
• InChIKey: IGGNUZPTHKZCNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-tert-butyl-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-tert-butyl-1-isopropyl-4-oxopyridine-3-carboxamide
• 别名: 5-{[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]carbonyl}-N-(tert-butyl)-1-isopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.053209
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2780337
• LogD (pH = 7.4): 3.2784815
• Log P: 3.2784872
• 摩尔折射率: 133.4598 cm^3
• 极化性: 51.590195 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -6.75
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4