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

• ChemBase编号: 602072
• 分子式: C14H15N5O2S
• 平均质量: 317.3662
• 单一同位素质量: 317.09464575
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C14H15N5O2S/c1-9-3-4-12-16-10(7-19(12)6-9)14(20)15-5-13-17-11(8-22-2)18-21-13/h3-4,6-7H,5,8H2,1-2H3,(H,15,20)
• InChIKey: MPNMMRGXJHPSAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.177936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6089245
• LogD (pH = 7.4): 1.6179402
• Log P: 1.6180567
• 摩尔折射率: 86.241 cm^3
• 极化性: 31.245842 Å^3
• 极化表面积: 85.32 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: 1.2
• LOG S: -2.54
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5