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

• ChemBase编号: 699405
• 分子式: C13H13N5OS2
• 平均质量: 319.40522
• 单一同位素质量: 319.05615206
• SMILES: c1(nc2n(c1)cccc2)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1nc2n(c1)cccc2
• InChI: InChI=1S/C13H13N5OS2/c1-9-16-17-13(21-9)20-7-5-14-12(19)10-8-18-6-3-2-4-11(18)15-10/h2-4,6,8H,5,7H2,1H3,(H,14,19)
• InChIKey: MTCMTORVMYMPOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6689415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9677547
• LogD (pH = 7.4): 0.97227156
• Log P: 0.9723295
• 摩尔折射率: 85.8358 cm^3
• 极化性: 31.226898 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -5.03
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5