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

• ChemBase编号: 525562
• 分子式: C15H17N5OS2
• 平均质量: 347.45838
• 单一同位素质量: 347.08745219
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1nc2n(c1)cc(cc2)C
• InChI: InChI=1S/C15H17N5OS2/c1-10-4-5-13-17-12(9-20(13)8-10)14(21)16-6-3-7-22-15-19-18-11(2)23-15/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,21)
• InChIKey: RAWXYCSFKQZBEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-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: 14.6774025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6925373
• LogD (pH = 7.4): 1.7015024
• Log P: 1.7016181
• 摩尔折射率: 95.5884 cm^3
• 极化性: 34.812935 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