N-[3-(4-fluorophenyl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 550807
• 分子式: C23H23FN4O
• 平均质量: 390.4533232
• 单一同位素质量: 390.1855896
• SMILES: N1(C(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1)Cc1cnc(nc1)C
• Canonical SMILES: O=C(C1CCCN1Cc1cnc(nc1)C)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H23FN4O/c1-16-25-13-17(14-26-16)15-28-11-3-6-22(28)23(29)27-21-5-2-4-19(12-21)18-7-9-20(24)10-8-18/h2,4-5,7-10,12-14,22H,3,6,11,15H2,1H3,(H,27,29)
• InChIKey: WKOQEOOINBPQHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]pyrrolidine-2-carboxamide
• 别名: N-(4'-fluoro-3-biphenylyl)-1-[(2-methyl-5-pyrimidinyl)methyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.234949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.648973
• LogD (pH = 7.4): 3.7791069
• Log P: 3.85475
• 摩尔折射率: 112.8902 cm^3
• 极化性: 43.532856 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.88
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5