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

• ChemBase编号: 673106
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: c12nc([nH]c1CCCNC2=O)CCc1ccncc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CCc1ccncc1
• InChI: InChI=1S/C14H16N4O/c19-14-13-11(2-1-7-16-14)17-12(18-13)4-3-10-5-8-15-9-6-10/h5-6,8-9H,1-4,7H2,(H,16,19)(H,17,18)
• InChIKey: JJCMZWVCWJRIQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.9631405
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.44814277
• LogD (pH = 7.4): 0.74086434
• Log P: 0.7477941
• 摩尔折射率: 72.1647 cm^3
• 极化性: 27.009405 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 0.49
• LOG S: -0.19
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3