6-[(4-methylazepan-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: 791831
• 分子式: C21H27N5O2S
• 平均质量: 413.53638
• 单一同位素质量: 413.18854613
• SMILES: c12n(cc(n1)CNC(=O)c1c(=O)[nH]c(cc1)CN1CCC(CCC1)C)cc(s2)C
• Canonical SMILES: CC1CCCN(CC1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1nc2n(c1)cc(s2)C
• InChI: InChI=1S/C21H27N5O2S/c1-14-4-3-8-25(9-7-14)12-16-5-6-18(20(28)23-16)19(27)22-10-17-13-26-11-15(2)29-21(26)24-17/h5-6,11,13-14H,3-4,7-10,12H2,1-2H3,(H,22,27)(H,23,28)
• InChIKey: MCCMXWNTIIOCEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-methylazepan-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-[(4-methylazepan-1-yl)methyl]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-[(4-methylazepan-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: 10.1947565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2376748
• LogD (pH = 7.4): 0.5153478
• Log P: 1.5585426
• 摩尔折射率: 127.8208 cm^3
• 极化性: 43.375744 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: 2.73
• LOG S: -4.55
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 5