5-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-N-phenylpyrimidin-2-amine

• ChemBase ID: 706423
• Molecular Formular: C21H19FN4O
• Molecular Mass: 362.4001632
• Monoisotopic Mass: 362.15428947
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)C(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C21H19FN4O/c22-17-10-8-15(9-11-17)19-7-4-12-26(19)20(27)16-13-23-21(24-14-16)25-18-5-2-1-3-6-18/h1-3,5-6,8-11,13-14,19H,4,7,12H2,(H,23,24,25)
• InChIKey: VYZZBEPGGHYSOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-N-phenylpyrimidin-2-amine
• IUPAC Traditional name: 5-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-N-phenylpyrimidin-2-amine
• Synonyms: 5-{[2-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}-N-phenyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.806424
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.799174
• LogD (pH = 7.4): 3.7991776
• Log P: 3.7991793
• Molar Refractivity: 102.0665 cm^3
• Polarizability: 37.99268 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.2
• LOG S: -3.72
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4