4-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-6-methoxypyrimidin-2-amine

• ChemBase编号: 762984
• 分子式: C14H15FN4O2
• 平均质量: 290.2929032
• 单一同位素质量: 290.11790396
• SMILES: c1(c2c(cc(c1)F)CC(O2)CN)c1nc(nc(c1)OC)N
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1cc(OC)nc(n1)N
• InChI: InChI=1S/C14H15FN4O2/c1-20-12-5-11(18-14(17)19-12)10-4-8(15)2-7-3-9(6-16)21-13(7)10/h2,4-5,9H,3,6,16H2,1H3,(H2,17,18,19)
• InChIKey: GVFFAEAHQFBTBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-6-methoxypyrimidin-2-amine
• IUPAC传统名: 4-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-6-methoxypyrimidin-2-amine
• 别名: 4-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-6-methoxypyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.009237
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3161149
• LogD (pH = 7.4): -0.22309937
• Log P: 1.6571599
• 摩尔折射率: 76.5188 cm^3
• 极化性: 29.743364 Å^3
• 极化表面积: 96.28 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: 5
• 质子供体: 2
• Log P: 1.07
• LOG S: -1.22
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 3