3-(2-methylphenyl)-1-[2-(phenylamino)pyrimidine-5-carbonyl]pyrrolidin-3-ol

• ChemBase ID: 519436
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: O=C(N1CCC(C1)(O)c1ccccc1C)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-16-7-5-6-10-19(16)22(28)11-12-26(15-22)20(27)17-13-23-21(24-14-17)25-18-8-3-2-4-9-18/h2-10,13-14,28H,11-12,15H2,1H3,(H,23,24,25)
• InChIKey: MOIPWRDBPQJTJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)-1-[2-(phenylamino)pyrimidine-5-carbonyl]pyrrolidin-3-ol
• IUPAC Traditional name: 3-(2-methylphenyl)-1-[2-(phenylamino)pyrimidine-5-carbonyl]pyrrolidin-3-ol
• Synonyms: 1-[(2-anilino-5-pyrimidinyl)carbonyl]-3-(2-methylphenyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.752781
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8861976
• LogD (pH = 7.4): 2.886201
• Log P: 2.8862028
• Molar Refractivity: 108.4286 cm^3
• Polarizability: 40.715508 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.31
• LOG S: -3.05
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4