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

• ChemBase编号: 728047
• 分子式: C13H14N4O
• 平均质量: 242.27646
• 单一同位素质量: 242.11676109
• SMILES: c12nc([nH]c1CCCNC2=O)Cc1ccncc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)Cc1ccncc1
• InChI: InChI=1S/C13H14N4O/c18-13-12-10(2-1-5-15-13)16-11(17-12)8-9-3-6-14-7-4-9/h3-4,6-7H,1-2,5,8H2,(H,15,18)(H,16,17)
• InChIKey: CNASWQIOGWYDRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.632918
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.22697748
• LogD (pH = 7.4): 0.29994547
• Log P: 0.30322543
• 摩尔折射率: 67.5637 cm^3
• 极化性: 25.24628 Å^3
• 极化表面积: 70.67 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: 0.11
• LOG S: -1.07
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2