6-methyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 525521
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCc1nc(sc1)N1CCOCC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C17H19N5O2S/c1-12-2-3-15-20-14(10-22(15)9-12)16(23)18-8-13-11-25-17(19-13)21-4-6-24-7-5-21/h2-3,9-11H,4-8H2,1H3,(H,18,23)
• InChIKey: XZQVNTCDJJMWDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-{[2-(4-morpholinyl)-1,3-thiazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.453296
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7622545
• LogD (pH = 7.4): 1.7715487
• Log P: 1.7716687
• 摩尔折射率: 96.8559 cm^3
• 极化性: 35.62691 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.23
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4