5-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 390174
• 分子式: C16H17N7O3
• 平均质量: 355.35128
• 单一同位素质量: 355.13928744
• SMILES: c12n(nc(n1)CC(=O)N1C(Cc3c(C1)nc[nH]3)C(=O)O)c(cc(n2)C)C
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)Cc1nn2c(n1)nc(cc2C)C
• InChI: InChI=1S/C16H17N7O3/c1-8-3-9(2)23-16(19-8)20-13(21-23)5-14(24)22-6-11-10(17-7-18-11)4-12(22)15(25)26/h3,7,12H,4-6H2,1-2H3,(H,17,18)(H,25,26)
• InChIKey: NOHPQVPJSRMHEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9421551
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7574047
• LogD (pH = 7.4): -2.9527936
• Log P: -1.6219461
• 摩尔折射率: 102.1028 cm^3
• 极化性: 33.644386 Å^3
• 极化表面积: 129.37 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: 7
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.53
• 极化表面积: 129.37 Å^2
• 可自由旋转的化学键: 3