6-{[benzyl(butyl)amino]methyl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 551887
• 分子式: C25H29N5O2S
• 平均质量: 463.59506
• 单一同位素质量: 463.20419619
• SMILES: c12n(cc(n1)CNC(=O)c1c(=O)[nH]c(cc1)CN(Cc1ccccc1)CCCC)cc(s2)C
• Canonical SMILES: CCCCN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1cn2c(n1)sc(c2)C)Cc1ccccc1
• InChI: InChI=1S/C25H29N5O2S/c1-3-4-12-29(15-19-8-6-5-7-9-19)16-20-10-11-22(24(32)27-20)23(31)26-13-21-17-30-14-18(2)33-25(30)28-21/h5-11,14,17H,3-4,12-13,15-16H2,1-2H3,(H,26,31)(H,27,32)
• InChIKey: HIQYNOATCXGMIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[benzyl(butyl)amino]methyl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[benzyl(butyl)amino]methyl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[benzyl(butyl)amino]methyl}-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.177569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5085137
• LogD (pH = 7.4): 2.303695
• Log P: 3.10433
• 摩尔折射率: 145.0154 cm^3
• 极化性: 49.99258 Å^3
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.81
• LOG S: -6.21
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 8