5-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 575630
• 分子式: C15H17N5OS2
• 平均质量: 347.45838
• 单一同位素质量: 347.08745219
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1nc2n(c1)c(C)ccc2
• InChI: InChI=1S/C15H17N5OS2/c1-10-5-3-6-13-17-12(9-20(10)13)14(21)16-7-4-8-22-15-19-18-11(2)23-15/h3,5-6,9H,4,7-8H2,1-2H3,(H,16,21)
• InChIKey: TXKFDGZUANLZJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 5-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 5-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.683456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3826689
• LogD (pH = 7.4): 1.3876935
• Log P: 1.387758
• 摩尔折射率: 95.6969 cm^3
• 极化性: 34.81432 Å^3
• 极化表面积: 72.18 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.92
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 6