2-[3-(pyridin-2-yl)propyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 397963
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: c12nc([nH]c1CCCNC2=O)CCCc1ncccc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CCCc1ccccn1
• InChI: InChI=1S/C15H18N4O/c20-15-14-12(7-4-10-17-15)18-13(19-14)8-3-6-11-5-1-2-9-16-11/h1-2,5,9H,3-4,6-8,10H2,(H,17,20)(H,18,19)
• InChIKey: BUAAVRNSRXQKCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(pyridin-2-yl)propyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[3-(pyridin-2-yl)propyl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(3-pyridin-2-ylpropyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.952539
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.72394174
• LogD (pH = 7.4): 1.058627
• Log P: 1.0662787
• 摩尔折射率: 76.3419 cm^3
• 极化性: 28.849634 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.02
• LOG S: -0.74
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4