5-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 602738
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: N1(C(=O)Cc2n3c(nc2)c(ccc3)C)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C17H17N5O3/c1-10-3-2-4-21-11(7-18-16(10)21)5-15(23)22-8-13-12(19-9-20-13)6-14(22)17(24)25/h2-4,7,9,14H,5-6,8H2,1H3,(H,19,20)(H,24,25)
• InChIKey: DKTJHFCRAUAQKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(8-methylimidazo[1,2-a]pyridin-3-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: 3.339536
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1910014
• LogD (pH = 7.4): -2.5158548
• Log P: -1.9950557
• 摩尔折射率: 89.9509 cm^3
• 极化性: 33.563526 Å^3
• 极化表面积: 103.59 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: 5
• 质子供体: 2
• Log P: 0.07
• LOG S: -3.04
• 极化表面积: 103.59 Å^2
• 可自由旋转的化学键: 3