5-(3-ethoxy-5-fluorophenyl)-6-methylpyridin-2-amine

• ChemBase编号: 646491
• 分子式: C14H15FN2O
• 平均质量: 246.2801032
• 单一同位素质量: 246.11684133
• SMILES: c1(c2c(nc(cc2)N)C)cc(cc(c1)OCC)F
• Canonical SMILES: CCOc1cc(F)cc(c1)c1ccc(nc1C)N
• InChI: InChI=1S/C14H15FN2O/c1-3-18-12-7-10(6-11(15)8-12)13-4-5-14(16)17-9(13)2/h4-8H,3H2,1-2H3,(H2,16,17)
• InChIKey: CONBLXNPNMEOFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-ethoxy-5-fluorophenyl)-6-methylpyridin-2-amine
• IUPAC传统名: 5-(3-ethoxy-5-fluorophenyl)-6-methylpyridin-2-amine
• 别名: 5-(3-ethoxy-5-fluorophenyl)-6-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1611409
• LogD (pH = 7.4): 2.4531012
• Log P: 2.641539
• 摩尔折射率: 70.0709 cm^3
• 极化性: 27.284283 Å^3
• 极化表面积: 48.14 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: 2
• 质子供体: 1
• Log P: 3.48
• LOG S: -3.97
• 极化表面积: 48.14 Å^2
• 可自由旋转的化学键: 3