3-({4-[3-(benzyloxy)azetidin-1-yl]-6-methylpyrimidin-2-yl}amino)phenol

• ChemBase编号: 679884
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c(N2CC(C2)OCc2ccccc2)cc(nc1Nc1cc(O)ccc1)C
• Canonical SMILES: Cc1nc(Nc2cccc(c2)O)nc(c1)N1CC(C1)OCc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-15-10-20(24-21(22-15)23-17-8-5-9-18(26)11-17)25-12-19(13-25)27-14-16-6-3-2-4-7-16/h2-11,19,26H,12-14H2,1H3,(H,22,23,24)
• InChIKey: MTXLXEZQWCVFHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[3-(benzyloxy)azetidin-1-yl]-6-methylpyrimidin-2-yl}amino)phenol
• IUPAC传统名: 3-({4-[3-(benzyloxy)azetidin-1-yl]-6-methylpyrimidin-2-yl}amino)phenol
• 别名: 3-({4-[3-(benzyloxy)azetidin-1-yl]-6-methylpyrimidin-2-yl}amino)phenol

理论计算性质

JChem

• Acid pKa: 9.630695
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2136245
• LogD (pH = 7.4): 4.2026663
• Log P: 4.264493
• 摩尔折射率: 105.8263 cm^3
• 极化性: 39.690723 Å^3
• 极化表面积: 70.51 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: 2.96
• LOG S: -4.61
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 6