5-fluoro-2-(4-methoxy-3-methylphenyl)-N,N-dimethylpyrimidin-4-amine

• ChemBase编号: 738086
• 分子式: C14H16FN3O
• 平均质量: 261.2947432
• 单一同位素质量: 261.12774037
• SMILES: n1c(c(cnc1c1cc(c(cc1)OC)C)F)N(C)C
• Canonical SMILES: COc1ccc(cc1C)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C14H16FN3O/c1-9-7-10(5-6-12(9)19-4)13-16-8-11(15)14(17-13)18(2)3/h5-8H,1-4H3
• InChIKey: ZTNXOYGOMRPUOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-(4-methoxy-3-methylphenyl)-N,N-dimethylpyrimidin-4-amine
• IUPAC传统名: 5-fluoro-2-(4-methoxy-3-methylphenyl)-N,N-dimethylpyrimidin-4-amine
• 别名: 5-fluoro-2-(4-methoxy-3-methylphenyl)-N,N-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6663375
• LogD (pH = 7.4): 3.6773922
• Log P: 3.677535
• 摩尔折射率: 84.5963 cm^3
• 极化性: 27.569546 Å^3
• 极化表面积: 38.25 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: 3
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.02
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3