1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 752531
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c12n(c(CC(=O)N3Cc4c([nH]cn4)CC3)cn1)cccc2C
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C16H17N5O/c1-11-3-2-5-21-12(8-17-16(11)21)7-15(22)20-6-4-13-14(9-20)19-10-18-13/h2-3,5,8,10H,4,6-7,9H2,1H3,(H,18,19)
• InChIKey: HLAUKWMSZAYZBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 5-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.435785
• LogD (pH = 7.4): -0.17817469
• Log P: -0.11020711
• 摩尔折射率: 84.121 cm^3
• 极化性: 31.146732 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 0.56
• LOG S: -1.83
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2