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

• ChemBase编号: 846761
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c12c([nH]c(n1)CC(N1CCCC1)C)CC(CNC2=O)(C)C
• Canonical SMILES: CC(N1CCCC1)Cc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C16H26N4O/c1-11(20-6-4-5-7-20)8-13-18-12-9-16(2,3)10-17-15(21)14(12)19-13/h11H,4-10H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: TXTHDBKKUWTCPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.804768
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8836702
• LogD (pH = 7.4): -0.35644385
• Log P: 0.98233736
• 摩尔折射率: 83.9566 cm^3
• 极化性: 32.072777 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: 1.66
• LOG S: -2.74
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3