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

• ChemBase编号: 326721
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 277.09973113
• SMILES: c12nc(c3c(nns3)C)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1snnc1C)(C)C
• InChI: InChI=1S/C12H15N5OS/c1-6-9(19-17-16-6)10-14-7-4-12(2,3)5-13-11(18)8(7)15-10/h4-5H2,1-3H3,(H,13,18)(H,14,15)
• InChIKey: ACWUZTZCLDQJRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4576144
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0437958
• LogD (pH = 7.4): 0.8191424
• Log P: 1.0480511
• 摩尔折射率: 83.2029 cm^3
• 极化性: 27.497374 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.1
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 1