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

• ChemBase编号: 704596
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1c(n2c(ncc2)C)cccc1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1ccccc1n1ccnc1C)(C)C
• InChI: InChI=1S/C19H21N5O/c1-12-20-8-9-24(12)15-7-5-4-6-13(15)17-22-14-10-19(2,3)11-21-18(25)16(14)23-17/h4-9H,10-11H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: FDTQLXDVEBWGLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.7416
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2657714
• LogD (pH = 7.4): 2.0725315
• Log P: 2.1217587
• 摩尔折射率: 116.9184 cm^3
• 极化性: 37.58221 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.93
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2