2-(furan-2-yl)-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyrimidine

• ChemBase编号: 770432
• 分子式: C14H13N5O
• 平均质量: 267.28592
• 单一同位素质量: 267.11201006
• SMILES: c12C(c3cnc(nc3)c3occc3)NCCc2[nH]cn1
• Canonical SMILES: c1coc(c1)c1ncc(cn1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C14H13N5O/c1-2-11(20-5-1)14-16-6-9(7-17-14)12-13-10(3-4-15-12)18-8-19-13/h1-2,5-8,12,15H,3-4H2,(H,18,19)
• InChIKey: PHSLNFVSSCMRHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyrimidine
• IUPAC传统名: 2-(furan-2-yl)-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyrimidine
• 别名: 4-[2-(2-furyl)pyrimidin-5-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.942646
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.73350877
• LogD (pH = 7.4): 0.4345452
• Log P: 0.5578279
• 摩尔折射率: 83.8603 cm^3
• 极化性: 28.340462 Å^3
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.22
• LOG S: -1.27
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 2