5-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 401981
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: c1(C(=O)N2C(Cc3c(C2)nc[nH]3)C(=O)O)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C16H18N4O4/c1-7-13(8(2)19-14(7)9(3)21)15(22)20-5-11-10(17-6-18-11)4-12(20)16(23)24/h6,12,19H,4-5H2,1-3H3,(H,17,18)(H,23,24)
• InChIKey: KGIBMRXZXKRMSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4479356
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7218407
• LogD (pH = 7.4): -2.9458365
• Log P: -1.6445136
• 摩尔折射率: 86.3324 cm^3
• 极化性: 31.817753 Å^3
• 极化表面积: 119.15 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: 3
• Log P: -0.75
• LOG S: -2.28
• 极化表面积: 119.15 Å^2
• 可自由旋转的化学键: 3