6-{[methyl(thiophen-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: 794417
• 分子式: C20H21N5O2S2
• 平均质量: 427.54304
• 单一同位素质量: 427.11366694
• SMILES: c12n(cc(n1)CNC(=O)c1c(=O)[nH]c(cc1)CN(Cc1cscc1)C)cc(s2)C
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1cn2c(n1)sc(c2)C)Cc1cscc1
• InChI: InChI=1S/C20H21N5O2S2/c1-13-8-25-11-16(23-20(25)29-13)7-21-18(26)17-4-3-15(22-19(17)27)10-24(2)9-14-5-6-28-12-14/h3-6,8,11-12H,7,9-10H2,1-2H3,(H,21,26)(H,22,27)
• InChIKey: TYIBBLCUXNFVFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[methyl(thiophen-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(thiophen-3-ylmethyl)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(3-thienylmethyl)amino]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.167986
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.08796833
• LogD (pH = 7.4): 1.4378251
• Log P: 1.6614735
• 摩尔折射率: 128.2476 cm^3
• 极化性: 43.167076 Å^3
• 极化表面积: 78.74 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: 5
• 质子供体: 2
• Log P: 0.87
• LOG S: -4.91
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 7