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

• ChemBase编号: 686546
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C1CN(CC1)c1ccccc1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)C1CCN(C1)c1ccccc1)(C)C
• InChI: InChI=1S/C19H24N4O/c1-19(2)10-15-16(18(24)20-12-19)22-17(21-15)13-8-9-23(11-13)14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: DPTANQWCMAKNPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.651053
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.480846
• LogD (pH = 7.4): 2.5159938
• Log P: 2.5186164
• 摩尔折射率: 95.3382 cm^3
• 极化性: 35.754097 Å^3
• 极化表面积: 61.02 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: 2.94
• LOG S: -4.07
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2