6-(aminomethyl)-N-[2-(4-fluorophenyl)ethyl]-2-methylpyrimidin-4-amine

• ChemBase编号: 329445
• 分子式: C14H17FN4
• 平均质量: 260.3099832
• 单一同位素质量: 260.14372478
• SMILES: n1c(cc(nc1C)CN)NCCc1ccc(F)cc1
• Canonical SMILES: NCc1cc(NCCc2ccc(cc2)F)nc(n1)C
• InChI: InChI=1S/C14H17FN4/c1-10-18-13(9-16)8-14(19-10)17-7-6-11-2-4-12(15)5-3-11/h2-5,8H,6-7,9,16H2,1H3,(H,17,18,19)
• InChIKey: LYKQQLKMTFZLSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-N-[2-(4-fluorophenyl)ethyl]-2-methylpyrimidin-4-amine
• IUPAC传统名: 6-(aminomethyl)-N-[2-(4-fluorophenyl)ethyl]-2-methylpyrimidin-4-amine
• 别名: 6-(aminomethyl)-N-[2-(4-fluorophenyl)ethyl]-2-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6085748
• LogD (pH = 7.4): 1.0759808
• Log P: 2.1760564
• 摩尔折射率: 75.3892 cm^3
• 极化性: 27.658216 Å^3
• 极化表面积: 63.83 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: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -1.66
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 5