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

• ChemBase编号: 364785
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C15H19N5O/c1-8-5-9(2)18-12(17-8)13-19-10-6-15(3,4)7-16-14(21)11(10)20-13/h5H,6-7H2,1-4H3,(H,16,21)(H,19,20)
• InChIKey: OPDPWLXTDVKKQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.645176
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.409552
• LogD (pH = 7.4): 0.8656455
• Log P: 1.4352211
• 摩尔折射率: 100.6515 cm^3
• 极化性: 29.827347 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: 1.81
• LOG S: -3.43
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 1