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

• ChemBase编号: 471469
• 分子式: C16H14FN5
• 平均质量: 295.3142632
• 单一同位素质量: 295.12332369
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(c1ncccn1)C2
• Canonical SMILES: Fc1cccc(c1)c1nc2c([nH]1)CCN(C2)c1ncccn1
• InChI: InChI=1S/C16H14FN5/c17-12-4-1-3-11(9-12)15-20-13-5-8-22(10-14(13)21-15)16-18-6-2-7-19-16/h1-4,6-7,9H,5,8,10H2,(H,20,21)
• InChIKey: ARAIYUBXQNVUQR-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]pyrimidine
• IUPAC传统名: 2-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyrimidine
• 别名: 2-(3-fluorophenyl)-5-pyrimidin-2-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.16172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9479939
• LogD (pH = 7.4): 2.4113848
• Log P: 2.4227006
• 摩尔折射率: 92.7576 cm^3
• 极化性: 30.72322 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.81
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2