7,7-dimethyl-2-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 830461
• 分子式: C12H19N3OS
• 平均质量: 253.36376
• 单一同位素质量: 253.12488324
• SMILES: c12c([nH]c(n1)CCSC)CC(CNC2=O)(C)C
• Canonical SMILES: CSCCc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C12H19N3OS/c1-12(2)6-8-10(11(16)13-7-12)15-9(14-8)4-5-17-3/h4-7H2,1-3H3,(H,13,16)(H,14,15)
• InChIKey: ZQUMRMKLHYGCSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.858186
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4776852
• LogD (pH = 7.4): 1.4862239
• Log P: 1.4876751
• 摩尔折射率: 70.9496 cm^3
• 极化性: 26.977509 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.22
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3