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

• ChemBase编号: 569944
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C1CN(CC1)CC(C)C
• Canonical SMILES: CC(CN1CCC(C1)c1nc2c([nH]1)CC(CNC2=O)(C)C)C
• InChI: InChI=1S/C17H28N4O/c1-11(2)8-21-6-5-12(9-21)15-19-13-7-17(3,4)10-18-16(22)14(13)20-15/h11-12H,5-10H2,1-4H3,(H,18,22)(H,19,20)
• InChIKey: GISCXAKAHYNHGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.680732
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4971725
• LogD (pH = 7.4): -0.16230422
• Log P: 1.4252605
• 摩尔折射率: 88.5839 cm^3
• 极化性: 33.912514 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: 2.27
• LOG S: -3.36
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3