5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2-(3-methylphenyl)pyrimidine

• ChemBase编号: 848595
• 分子式: C17H17N5
• 平均质量: 291.35038
• 单一同位素质量: 291.14839557
• SMILES: c12C(c3cnc(nc3)c3cc(ccc3)C)NCCc2[nH]cn1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C17H17N5/c1-11-3-2-4-12(7-11)17-19-8-13(9-20-17)15-16-14(5-6-18-15)21-10-22-16/h2-4,7-10,15,18H,5-6H2,1H3,(H,21,22)
• InChIKey: XFTZYFMRQZGZDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2-(3-methylphenyl)pyrimidine
• IUPAC传统名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2-(3-methylphenyl)pyrimidine
• 别名: 4-[2-(3-methylphenyl)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): 0.68397486
• LogD (pH = 7.4): 1.871772
• Log P: 2.0020387
• 摩尔折射率: 96.5106 cm^3
• 极化性: 33.235657 Å^3
• 极化表面积: 66.49 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: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -1.08
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 2