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

• ChemBase编号: 727377
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: c12nc(C3(CC3)C(C)C)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: CC(C1(CC1)c1nc2c([nH]1)CC(CNC2=O)(C)C)C
• InChI: InChI=1S/C15H23N3O/c1-9(2)15(5-6-15)13-17-10-7-14(3,4)8-16-12(19)11(10)18-13/h9H,5-8H2,1-4H3,(H,16,19)(H,17,18)
• InChIKey: FROGUOYYJRGVII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.612578
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4911454
• LogD (pH = 7.4): 2.4945295
• Log P: 2.4969301
• 摩尔折射率: 74.9182 cm^3
• 极化性: 28.704348 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.97
• LOG S: -3.64
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 2