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

• ChemBase编号: 816702
• 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)NCC(C)C)C(=O)N1CCN(c2nc3c(s2)cccc3)CC1
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)c1nc2c(s1)cccc2)C(C)C)C
• InChI: InChI=1S/C25H31N5O3S/c1-16(2)13-26-23(32)18-14-30(17(3)4)15-19(22(18)31)24(33)28-9-11-29(12-10-28)25-27-20-7-5-6-8-21(20)34-25/h5-8,14-17H,9-13H2,1-4H3,(H,26,32)
• InChIKey: JCBCTJKTHQQZRG-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-(2-methylpropyl)-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]-1-isopropyl-N-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: 5-{[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]carbonyl}-N-isobutyl-1-isopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.240679
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4683774
• LogD (pH = 7.4): 3.4688249
• Log P: 3.4688306
• 摩尔折射率: 133.3984 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -6.79
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4