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

• ChemBase编号: 461292
• 分子式: C20H25N5O3S
• 平均质量: 415.5092
• 单一同位素质量: 415.16781069
• SMILES: c12n(cc(n1)CNC(=O)c1c(=O)[nH]c(cc1)CN1CC(O)(CCC1)C)cc(s2)C
• Canonical SMILES: Cc1cn2c(s1)nc(c2)CNC(=O)c1ccc([nH]c1=O)CN1CCCC(C1)(C)O
• InChI: InChI=1S/C20H25N5O3S/c1-13-9-25-11-15(23-19(25)29-13)8-21-17(26)16-5-4-14(22-18(16)27)10-24-7-3-6-20(2,28)12-24/h4-5,9,11,28H,3,6-8,10,12H2,1-2H3,(H,21,26)(H,22,27)
• InChIKey: MTJMYOYQSHCELI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-hydroxy-3-methylpiperidin-1-yl)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-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-[(3-hydroxy-3-methylpiperidin-1-yl)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: 10.171291
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.119717
• LogD (pH = 7.4): -0.35997394
• Log P: 0.21259765
• 摩尔折射率: 124.6709 cm^3
• 极化性: 42.190403 Å^3
• 极化表面积: 98.97 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: 5
• 质子供体: 3
• Log P: 0.8
• LOG S: -2.91
• 极化表面积: 102.73 Å^2
• 可自由旋转的化学键: 5