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

• ChemBase编号: 352745
• 分子式: C17H21N7O3
• 平均质量: 371.39374
• 单一同位素质量: 371.17058757
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H21N7O3/c25-15(24-9-13-12(20-11-21-13)8-14(24)16(26)27)10-22-4-6-23(7-5-22)17-18-2-1-3-19-17/h1-3,11,14H,4-10H2,(H,20,21)(H,26,27)
• InChIKey: DJSSKEVDKCPCSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(4-pyrimidin-2-ylpiperazin-1-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: 3.1510997
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.010203
• LogD (pH = 7.4): -3.6976247
• Log P: -2.8903356
• 摩尔折射率: 97.0198 cm^3
• 极化性: 36.39588 Å^3
• 极化表面积: 118.55 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: 7
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.34
• 极化表面积: 118.55 Å^2
• 可自由旋转的化学键: 4