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

• ChemBase编号: 351261
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n12c(nc(c1)CCC(=O)N1Cc3c([nH]cn3)CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C16H17N5O/c22-16(21-8-6-13-14(10-21)18-11-17-13)5-4-12-9-20-7-2-1-3-15(20)19-12/h1-3,7,9,11H,4-6,8,10H2,(H,17,18)
• InChIKey: YVKMLJCLKMABLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4958296
• LogD (pH = 7.4): -0.2691884
• Log P: -0.225145
• 摩尔折射率: 83.3795 cm^3
• 极化性: 31.224148 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 0.59
• LOG S: -1.86
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3