2-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 345929
• 分子式: C11H13N5OS2
• 平均质量: 295.38382
• 单一同位素质量: 295.05615206
• SMILES: c12nc([nH]c1CCCNC2=O)CSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCc1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C11H13N5OS2/c1-6-15-16-11(19-6)18-5-8-13-7-3-2-4-12-10(17)9(7)14-8/h2-5H2,1H3,(H,12,17)(H,13,14)
• InChIKey: CCABKRACQOXNAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl}-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.894959
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25919038
• LogD (pH = 7.4): 0.24838711
• Log P: 0.26037696
• 摩尔折射率: 76.6493 cm^3
• 极化性: 28.08059 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.01
• LOG S: -2.67
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3