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

• ChemBase编号: 788892
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: n12c(c(nc1ccc(c2)C)C)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1c(C)nc2n1cc(C)cc2
• InChI: InChI=1S/C15H17N5OS/c1-4-12-18-19-13(22-12)7-16-15(21)14-10(3)17-11-6-5-9(2)8-20(11)14/h5-6,8H,4,7H2,1-3H3,(H,16,21)
• InChIKey: CSWDHLBHQOPBHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.650173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67106116
• LogD (pH = 7.4): 0.7931261
• Log P: 0.7949447
• 摩尔折射率: 87.7601 cm^3
• 极化性: 31.65527 Å^3
• 极化表面积: 72.18 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: 1.76
• LOG S: -3.0
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4