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

• ChemBase编号: 501404
• 分子式: C14H19N5OS2
• 平均质量: 337.46356
• 单一同位素质量: 337.10310225
• SMILES: c12c([nH]c(n1)CCSc1sc(nn1)C)CC(CNC2=O)(C)C
• Canonical SMILES: Cc1nnc(s1)SCCc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C14H19N5OS2/c1-8-18-19-13(22-8)21-5-4-10-16-9-6-14(2,3)7-15-12(20)11(9)17-10/h4-7H2,1-3H3,(H,15,20)(H,16,17)
• InChIKey: RUQSUIVXYKMAFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.854516
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4380101
• LogD (pH = 7.4): 1.446458
• Log P: 1.4479192
• 摩尔折射率: 90.12 cm^3
• 极化性: 33.48803 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 1.57
• LOG S: -3.0
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4