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

• ChemBase编号: 530614
• 分子式: C19H20FN5
• 平均质量: 337.3940032
• 单一同位素质量: 337.17027389
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C2)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCc2c(C1)nc([nH]2)c1cccc(c1)F
• InChI: InChI=1S/C19H20FN5/c1-2-18-21-8-6-15(22-18)11-25-9-7-16-17(12-25)24-19(23-16)13-4-3-5-14(20)10-13/h3-6,8,10H,2,7,9,11-12H2,1H3,(H,23,24)
• InChIKey: ZDXYSRINTCIKJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.171239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5868336
• LogD (pH = 7.4): 2.8407135
• Log P: 2.9283934
• 摩尔折射率: 105.6548 cm^3
• 极化性: 36.54648 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.09
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4