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

• ChemBase编号: 572393
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cnc(nc1)CC)Cc1c(ccc(c1)F)OC
• Canonical SMILES: CCc1ncc(cn1)C1N(CCc2c1nc[nH]2)Cc1cc(F)ccc1OC
• InChI: InChI=1S/C20H22FN5O/c1-3-18-22-9-14(10-23-18)20-19-16(24-12-25-19)6-7-26(20)11-13-8-15(21)4-5-17(13)27-2/h4-5,8-10,12,20H,3,6-7,11H2,1-2H3,(H,24,25)
• InChIKey: GFMQJUMMVROVBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.93762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5553985
• LogD (pH = 7.4): 2.3474705
• Log P: 2.3925455
• 摩尔折射率: 101.8965 cm^3
• 极化性: 38.406033 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.5
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5