7-(2-methoxyphenyl)-2-(5-methylpyrazin-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 483516
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c12nc([nH]c1CC(c1c(OC)cccc1)CNC2=O)c1ncc(nc1)C
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1cnc(cn1)C
• InChI: InChI=1S/C19H19N5O2/c1-11-8-21-15(10-20-11)18-23-14-7-12(9-22-19(25)17(14)24-18)13-5-3-4-6-16(13)26-2/h3-6,8,10,12H,7,9H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: JXXMRVZKGUJYNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.178485
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0104384
• LogD (pH = 7.4): 0.95311874
• Log P: 1.0112448
• 摩尔折射率: 106.5951 cm^3
• 极化性: 37.06751 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.9
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 3