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

• ChemBase编号: 729370
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c12n(cc(n1)CNC(=O)c1c(=O)[nH]c(cc1)CN(C)C)cc(s2)C
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1cn2c(n1)sc(c2)C)C
• InChI: InChI=1S/C16H19N5O2S/c1-10-7-21-9-12(19-16(21)24-10)6-17-14(22)13-5-4-11(8-20(2)3)18-15(13)23/h4-5,7,9H,6,8H2,1-3H3,(H,17,22)(H,18,23)
• InChIKey: HYKHHLPFWJCLOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethylamino)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-[(dimethylamino)methyl]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-[(dimethylamino)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: 10.175619
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1836884
• LogD (pH = 7.4): -0.42238104
• Log P: 0.15655847
• 摩尔折射率: 106.5292 cm^3
• 极化性: 34.921352 Å^3
• 极化表面积: 78.74 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: 2
• Log P: 0.41
• LOG S: -2.07
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 5