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

• ChemBase编号: 326076
• 分子式: C17H16FN5
• 平均质量: 309.3408432
• 单一同位素质量: 309.13897376
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C2)Cc1ncccn1
• Canonical SMILES: Fc1cccc(c1)c1nc2c([nH]1)CCN(C2)Cc1ncccn1
• InChI: InChI=1S/C17H16FN5/c18-13-4-1-3-12(9-13)17-21-14-5-8-23(10-15(14)22-17)11-16-19-6-2-7-20-16/h1-4,6-7,9H,5,8,10-11H2,(H,21,22)
• InChIKey: XQARHVYMZJSKAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidine
• IUPAC传统名: 2-{[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidine
• 别名: 2-(3-fluorophenyl)-5-(pyrimidin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.171217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0451508
• LogD (pH = 7.4): 2.0341828
• Log P: 2.0786955
• 摩尔折射率: 96.4364 cm^3
• 极化性: 32.94294 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.17
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3