5-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]pyrimidin-2-amine

• ChemBase编号: 482120
• 分子式: C13H13FN4O
• 平均质量: 260.2669232
• 单一同位素质量: 260.10733928
• SMILES: c12c(c3cnc(nc3)N)cc(cc1CC(O2)CN)F
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1cnc(nc1)N
• InChI: InChI=1S/C13H13FN4O/c14-9-1-7-2-10(4-15)19-12(7)11(3-9)8-5-17-13(16)18-6-8/h1,3,5-6,10H,2,4,15H2,(H2,16,17,18)
• InChIKey: XTBXBBHKPGKVQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]pyrimidin-2-amine
• IUPAC传统名: 5-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]pyrimidin-2-amine
• 别名: 5-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.475655
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1322718
• LogD (pH = 7.4): -1.0456538
• Log P: 0.8345233
• 摩尔折射率: 70.1141 cm^3
• 极化性: 27.202995 Å^3
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.44
• LOG S: -0.47
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 2