1-methyl-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H,2H,3H-imidazo[4,5-c]pyridin-2-one

• ChemBase编号: 843914
• 分子式: C12H13N5O2S
• 平均质量: 291.32892
• 单一同位素质量: 291.07899568
• SMILES: n1(c(=O)n(c2c1cncc2)C)Cc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)Cn1c(=O)n(c2c1cncc2)C
• InChI: InChI=1S/C12H13N5O2S/c1-16-8-3-4-13-5-9(8)17(12(16)18)6-11-14-10(7-20-2)15-19-11/h3-5H,6-7H2,1-2H3
• InChIKey: HTONZUYSXHZOJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H,2H,3H-imidazo[4,5-c]pyridin-2-one
• IUPAC传统名: 1-methyl-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)imidazo[4,5-c]pyridin-2-one
• 别名: 1-methyl-3-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.286142
• LogD (pH = 7.4): 1.2942472
• Log P: 1.2943517
• 摩尔折射率: 75.73 cm^3
• 极化性: 28.079597 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -1.96
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 4