6-[(3-cyanopiperidin-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: 330647
• 分子式: C20H22N6O2S
• 平均质量: 410.49268
• 单一同位素质量: 410.15249497
• SMILES: c12n(cc(n1)CNC(=O)c1c(=O)[nH]c(cc1)CN1CC(C#N)CCC1)cc(s2)C
• Canonical SMILES: N#CC1CCCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1cn2c(n1)sc(c2)C
• InChI: InChI=1S/C20H22N6O2S/c1-13-9-26-12-16(24-20(26)29-13)8-22-18(27)17-5-4-15(23-19(17)28)11-25-6-2-3-14(7-21)10-25/h4-5,9,12,14H,2-3,6,8,10-11H2,1H3,(H,22,27)(H,23,28)
• InChIKey: LPSHSUUFLLJEHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-cyanopiperidin-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-cyanopiperidin-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-cyanopiperidin-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: 10.165514
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.059230037
• LogD (pH = 7.4): 0.43551818
• Log P: 0.44352543
• 摩尔折射率: 123.7364 cm^3
• 极化性: 41.412518 Å^3
• 极化表面积: 102.53 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: 2
• Log P: 0.58
• LOG S: -2.95
• 极化表面积: 106.29 Å^2
• 可自由旋转的化学键: 5