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

• ChemBase编号: 765736
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c12C(N(Cc3cnc(nc3)CC)CCc1[nH]cn2)c1c(cc(cc1)OC)F
• Canonical SMILES: CCc1ncc(cn1)CN1CCc2c(C1c1ccc(cc1F)OC)nc[nH]2
• InChI: InChI=1S/C20H22FN5O/c1-3-18-22-9-13(10-23-18)11-26-7-6-17-19(25-12-24-17)20(26)15-5-4-14(27-2)8-16(15)21/h4-5,8-10,12,20H,3,6-7,11H2,1-2H3,(H,24,25)
• InChIKey: AFJKCAKPFYLXIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.937707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4390919
• LogD (pH = 7.4): 2.3376288
• Log P: 2.3925455
• 摩尔折射率: 101.8965 cm^3
• 极化性: 38.40561 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: 0.72
• LOG S: -2.49
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5