2-({2-amino-6-[2-(aminomethyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 439253
• 分子式: C15H18FN5O2
• 平均质量: 319.3341232
• 单一同位素质量: 319.14445306
• SMILES: c12c(c3nc(nc(c3)NCCO)N)ccc(c1CC(O2)CN)F
• Canonical SMILES: OCCNc1nc(N)nc(c1)c1ccc(c2c1OC(C2)CN)F
• InChI: InChI=1S/C15H18FN5O2/c16-11-2-1-9(14-10(11)5-8(7-17)23-14)12-6-13(19-3-4-22)21-15(18)20-12/h1-2,6,8,22H,3-5,7,17H2,(H3,18,19,20,21)
• InChIKey: NWMWTXFMZOZVOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-amino-6-[2-(aminomethyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({2-amino-6-[2-(aminomethyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-yl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-({2-amino-6-[2-(aminomethyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-yl]pyrimidin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.55343
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -3.1991844
• LogD (pH = 7.4): -1.3151785
• Log P: 0.5975073
• 摩尔折射率: 86.5417 cm^3
• 极化性: 32.6665 Å^3
• 极化表面积: 119.31 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: 5
• 质子供体: 4
• Log P: 0.38
• LOG S: -0.84
• 极化表面积: 119.31 Å^2
• 可自由旋转的化学键: 5