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

• ChemBase编号: 664882
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c12c([nH]c(n1)CC1CN(Cc3ccccc3)CC1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CC1CCN(C1)Cc1ccccc1)(C)C
• InChI: InChI=1S/C21H28N4O/c1-21(2)11-17-19(20(26)22-14-21)24-18(23-17)10-16-8-9-25(13-16)12-15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: ULUCMGWPBNPXSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.920216
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9038271
• LogD (pH = 7.4): 0.44762883
• Log P: 2.1192088
• 摩尔折射率: 104.1044 cm^3
• 极化性: 39.823452 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.32
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4