3-(2-fluorophenyl)-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 419527
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: n1c(cc(nc1C)CNC(=O)CC(c1c(F)cccc1)c1ccccc1)O
• Canonical SMILES: Oc1cc(CNC(=O)CC(c2ccccc2F)c2ccccc2)nc(n1)C
• InChI: InChI=1S/C21H20FN3O2/c1-14-24-16(11-21(27)25-14)13-23-20(26)12-18(15-7-3-2-4-8-15)17-9-5-6-10-19(17)22/h2-11,18H,12-13H2,1H3,(H,23,26)(H,24,25,27)
• InChIKey: GRNCPZVOQLMVRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: 3-(2-fluorophenyl)-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-phenylpropanamide
• 别名: 3-(2-fluorophenyl)-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 11.957781
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.908627
• LogD (pH = 7.4): 3.9086223
• Log P: 3.9086342
• 摩尔折射率: 101.219 cm^3
• 极化性: 38.32681 Å^3
• 极化表面积: 75.11 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: 1.4
• LOG S: -3.06
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6