5-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 746403
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)CCc1nc2n(c1)cccc2
• Canonical SMILES: O=C(N1Cc2nc[nH]c2CC1C(=O)O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C17H17N5O3/c23-16(5-4-11-8-21-6-2-1-3-15(21)20-11)22-9-13-12(18-10-19-13)7-14(22)17(24)25/h1-3,6,8,10,14H,4-5,7,9H2,(H,18,19)(H,24,25)
• InChIKey: OYTOEIYKYUHBCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3866944
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.498195
• LogD (pH = 7.4): -3.004827
• Log P: -2.3266237
• 摩尔折射率: 89.2094 cm^3
• 极化性: 33.638752 Å^3
• 极化表面积: 103.59 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: 5
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.03
• 极化表面积: 103.59 Å^2
• 可自由旋转的化学键: 4