3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-(4-ethoxy-2-fluorophenyl)urea

• ChemBase编号: 327403
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: C(=O)(Nc1c(cc(cc1)OCC)F)NCCc1nc(cc(n1)C)C
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H21FN4O2/c1-4-24-13-5-6-15(14(18)10-13)22-17(23)19-8-7-16-20-11(2)9-12(3)21-16/h5-6,9-10H,4,7-8H2,1-3H3,(H2,19,22,23)
• InChIKey: JPCQAIMPKAZANZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-(4-ethoxy-2-fluorophenyl)urea
• IUPAC传统名: 3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-(4-ethoxy-2-fluorophenyl)urea
• 别名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-N'-(4-ethoxy-2-fluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 11.747307
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4262977
• LogD (pH = 7.4): 2.427032
• Log P: 2.4270606
• 摩尔折射率: 90.5926 cm^3
• 极化性: 33.57866 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.55
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6