2-{5H,6H,7H-cyclopenta[b]pyridin-3-yl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 421207
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: c12nc([nH]c1CCCNC2=O)c1cc2c(nc1)CCC2
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1cnc2c(c1)CCC2
• InChI: InChI=1S/C15H16N4O/c20-15-13-12(5-2-6-16-15)18-14(19-13)10-7-9-3-1-4-11(9)17-8-10/h7-8H,1-6H2,(H,16,20)(H,18,19)
• InChIKey: XVTDPUKJDZGSMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.680217
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1452941
• LogD (pH = 7.4): 1.2313077
• Log P: 1.2521926
• 摩尔折射率: 85.9601 cm^3
• 极化性: 28.789995 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.46
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 1