7,7-dimethyl-2-(1-methylpiperidin-3-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 657886
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C15H24N4O/c1-15(2)7-11-12(14(20)16-9-15)18-13(17-11)10-5-4-6-19(3)8-10/h10H,4-9H2,1-3H3,(H,16,20)(H,17,18)
• InChIKey: BSXOWMCZJHHKHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-(1-methylpiperidin-3-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7,7-dimethyl-2-(1-methylpiperidin-3-yl)-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7,7-dimethyl-2-(1-methylpiperidin-3-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.668059
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7880932
• LogD (pH = 7.4): -0.03271477
• Log P: 0.90212125
• 摩尔折射率: 79.4407 cm^3
• 极化性: 30.23286 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.38
• LOG S: -2.39
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 1