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

• ChemBase编号: 550097
• 分子式: C23H23FN4O
• 平均质量: 390.4533232
• 单一同位素质量: 390.1855896
• SMILES: N1(C(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1)Cc1cnc(nc1)C
• Canonical SMILES: O=C(C1CCCN1Cc1cnc(nc1)C)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C23H23FN4O/c1-16-25-13-17(14-26-16)15-28-11-3-6-22(28)23(29)27-21-9-7-18(8-10-21)19-4-2-5-20(24)12-19/h2,4-5,7-10,12-14,22H,3,6,11,15H2,1H3,(H,27,29)
• InChIKey: DCIAQENMPVDQPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.747167
• LogD (pH = 7.4): 3.7943943
• Log P: 3.85475
• 摩尔折射率: 112.8902 cm^3
• 极化性: 43.534256 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: -4.74
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5