N-[2-(3-fluorophenyl)ethyl]-2-methyl-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 382459
• 分子式: C20H18FN3O
• 平均质量: 335.3748232
• 单一同位素质量: 335.14339043
• SMILES: c1(c(nc(nc1)C)c1ccccc1)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C20H18FN3O/c1-14-23-13-18(19(24-14)16-7-3-2-4-8-16)20(25)22-11-10-15-6-5-9-17(21)12-15/h2-9,12-13H,10-11H2,1H3,(H,22,25)
• InChIKey: IMUKHHWRGRZKRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)ethyl]-2-methyl-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(3-fluorophenyl)ethyl]-2-methyl-4-phenylpyrimidine-5-carboxamide
• 别名: N-[2-(3-fluorophenyl)ethyl]-2-methyl-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.028255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7589955
• LogD (pH = 7.4): 3.7591586
• Log P: 3.759161
• 摩尔折射率: 95.67 cm^3
• 极化性: 37.018555 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.04
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5