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

• ChemBase编号: 750652
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C(CN(C)C)(C)C
• Canonical SMILES: CN(CC(c1nc2c([nH]1)CC(CNC2=O)(C)C)(C)C)C
• InChI: InChI=1S/C15H26N4O/c1-14(2)7-10-11(12(20)16-8-14)18-13(17-10)15(3,4)9-19(5)6/h7-9H2,1-6H3,(H,16,20)(H,17,18)
• InChIKey: VSZDZDUTRJLBON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.569278
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3740535
• LogD (pH = 7.4): 0.33047536
• Log P: 1.4165463
• 摩尔折射率: 81.0723 cm^3
• 极化性: 30.95802 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.38
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3