6-{[methyl(oxan-4-yl)amino]methyl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 338117
• 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)CN(C1CCOCC1)C)cc(s2)C
• Canonical SMILES: CN(C1CCOCC1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1cn2c(n1)sc(c2)C
• InChI: InChI=1S/C20H25N5O3S/c1-13-10-25-12-15(23-20(25)29-13)9-21-18(26)17-4-3-14(22-19(17)27)11-24(2)16-5-7-28-8-6-16/h3-4,10,12,16H,5-9,11H2,1-2H3,(H,21,26)(H,22,27)
• InChIKey: WJWSQMHMXUGIJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[methyl(oxan-4-yl)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(oxan-4-yl)amino]methyl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-6-{[methyl(tetrahydro-2H-pyran-4-yl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.189385
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7864392
• LogD (pH = 7.4): -1.0148407
• Log P: -0.03523416
• 摩尔折射率: 125.0047 cm^3
• 极化性: 42.260498 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.72
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 6