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

• ChemBase编号: 599977
• 分子式: C12H13N5O
• 平均质量: 243.26452
• 单一同位素质量: 243.11201006
• SMILES: c12nc([nH]c1CCCNC2=O)c1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C12H13N5O/c1-7-5-15-9(6-14-7)11-16-8-3-2-4-13-12(18)10(8)17-11/h5-6H,2-4H2,1H3,(H,13,18)(H,16,17)
• InChIKey: JSWORLJYDTUJIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methylpyrazin-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(5-methylpyrazin-2-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 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: 7.62083
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.33273903
• LogD (pH = 7.4): -0.50348306
• Log P: -0.3298608
• 摩尔折射率: 75.5653 cm^3
• 极化性: 25.047369 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 0.27
• LOG S: -1.91
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 1