5-({7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 711664
• 分子式: C16H14ClN5O3
• 平均质量: 359.76706
• 单一同位素质量: 359.07851701
• SMILES: n12c(nc(cc1=O)CN1C(Cc3c(nc[nH]3)C1)C(=O)O)ccc(c2)Cl
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1cc(=O)n2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C16H14ClN5O3/c17-9-1-2-14-20-10(3-15(23)22(14)5-9)6-21-7-12-11(18-8-19-12)4-13(21)16(24)25/h1-3,5,8,13H,4,6-7H2,(H,18,19)(H,24,25)
• InChIKey: NTIUUOIQSYBEKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1229372
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7569027
• LogD (pH = 7.4): -2.5611703
• Log P: -1.7838938
• 摩尔折射率: 92.9075 cm^3
• 极化性: 34.098736 Å^3
• 极化表面积: 101.89 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: 6
• 质子供体: 2
• Log P: 0.21
• LOG S: -5.38
• 极化表面积: 103.59 Å^2
• 可自由旋转的化学键: 3