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

• ChemBase编号: 475677
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1n(ccn1)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1nccn1C)(C)C
• InChI: InChI=1S/C13H17N5O/c1-13(2)6-8-9(12(19)15-7-13)17-10(16-8)11-14-4-5-18(11)3/h4-5H,6-7H2,1-3H3,(H,15,19)(H,16,17)
• InChIKey: GMQSSEMVENSVJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.487834
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.74177265
• LogD (pH = 7.4): 0.59551877
• Log P: 0.81398815
• 摩尔折射率: 92.3462 cm^3
• 极化性: 26.662067 Å^3
• 极化表面积: 75.6 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: 1.08
• LOG S: -2.87
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 1