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

• ChemBase编号: 392088
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: c12n(cc(n1)CNC(=O)c1c(=O)[nH]c(cc1)CN(CC(C)C)C)cc(s2)C
• Canonical SMILES: CC(CN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1cn2c(n1)sc(c2)C)C)C
• InChI: InChI=1S/C19H25N5O2S/c1-12(2)8-23(4)10-14-5-6-16(18(26)21-14)17(25)20-7-15-11-24-9-13(3)27-19(24)22-15/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,20,25)(H,21,26)
• InChIKey: BGBICDSYUIMYQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[methyl(2-methylpropyl)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-{[methyl(2-methylpropyl)amino]methyl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[isobutyl(methyl)amino]methyl}-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.198738
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6019795
• LogD (pH = 7.4): 0.14232509
• Log P: 1.2093401
• 摩尔折射率: 120.2734 cm^3
• 极化性: 40.424244 Å^3
• 极化表面积: 78.74 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: 2
• Log P: 1.82
• LOG S: -3.58
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 7