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

• ChemBase编号: 616508
• 分子式: C19H20N6O3S
• 平均质量: 412.4655
• 单一同位素质量: 412.13175953
• SMILES: c12n(cc(n1)CNC(=O)c1c(=O)[nH]c(cc1)CN(Cc1nocc1)C)cc(s2)C
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1cn2c(n1)sc(c2)C)Cc1nocc1
• InChI: InChI=1S/C19H20N6O3S/c1-12-8-25-11-15(22-19(25)29-12)7-20-17(26)16-4-3-13(21-18(16)27)9-24(2)10-14-5-6-28-23-14/h3-6,8,11H,7,9-10H2,1-2H3,(H,20,26)(H,21,27)
• InChIKey: JBBYAEUNQVRIFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[methyl(1,2-oxazol-3-ylmethyl)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(1,2-oxazol-3-ylmethyl)amino]methyl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[(isoxazol-3-ylmethyl)(methyl)amino]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: 10.166319
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.10832949
• LogD (pH = 7.4): 0.3174912
• Log P: 0.32704887
• 摩尔折射率: 122.0616 cm^3
• 极化性: 40.544262 Å^3
• 极化表面积: 104.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.72
• 极化表面积: 108.53 Å^2
• 可自由旋转的化学键: 7