N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 733524
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C19H17N5OS/c1-2-17-22-23-18(26-17)10-20-19(25)14-8-9-16-21-15(12-24(16)11-14)13-6-4-3-5-7-13/h3-9,11-12H,2,10H2,1H3,(H,20,25)
• InChIKey: UYSIHYAWSAWNGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.88271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0729425
• LogD (pH = 7.4): 2.2601829
• Log P: 2.2632277
• 摩尔折射率: 103.0141 cm^3
• 极化性: 39.01654 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.85
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5