6-(aminomethyl)-N-[2-(2-fluorophenoxy)ethyl]pyrimidin-4-amine

• ChemBase编号: 542976
• 分子式: C13H15FN4O
• 平均质量: 262.2828032
• 单一同位素质量: 262.12298934
• SMILES: n1c(cc(nc1)CN)NCCOc1c(F)cccc1
• Canonical SMILES: NCc1ncnc(c1)NCCOc1ccccc1F
• InChI: InChI=1S/C13H15FN4O/c14-11-3-1-2-4-12(11)19-6-5-16-13-7-10(8-15)17-9-18-13/h1-4,7,9H,5-6,8,15H2,(H,16,17,18)
• InChIKey: DOMCHJCYZUBHTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.790417
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5613776
• LogD (pH = 7.4): 0.05696506
• Log P: 1.110963
• 摩尔折射率: 71.9494 cm^3
• 极化性: 26.672462 Å^3
• 极化表面积: 73.06 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: 1.14
• LOG S: -1.08
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 6