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

• ChemBase编号: 587039
• 分子式: C17H15F2N5
• 平均质量: 327.3313064
• 单一同位素质量: 327.12955195
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1cncnc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)Cc1cncnc1
• InChI: InChI=1S/C17H15F2N5/c18-12-1-2-13(14(19)5-12)17-22-15-3-4-24(9-16(15)23-17)8-11-6-20-10-21-7-11/h1-2,5-7,10H,3-4,8-9H2,(H,22,23)
• InChIKey: XGSKBDWSHLUFJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.794283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0033029553
• LogD (pH = 7.4): 1.5172732
• Log P: 1.7199695
• 摩尔折射率: 97.1421 cm^3
• 极化性: 32.638344 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: 0.5
• LOG S: -1.01
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3