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

• ChemBase编号: 588826
• 分子式: C10H15N3O2
• 平均质量: 209.245
• 单一同位素质量: 209.11642674
• SMILES: c12c([nH]c(n1)CO)CC(CNC2=O)(C)C
• Canonical SMILES: OCc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C10H15N3O2/c1-10(2)3-6-8(9(15)11-5-10)13-7(4-14)12-6/h14H,3-5H2,1-2H3,(H,11,15)(H,12,13)
• InChIKey: NUMVJCCFIVDBTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.499523
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.3885287
• LogD (pH = 7.4): -0.4167409
• Log P: -0.38771632
• 摩尔折射率: 55.5706 cm^3
• 极化性: 20.970232 Å^3
• 极化表面积: 78.01 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: 3
• 质子供体: 3
• Log P: -0.23
• LOG S: -1.84
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 1