1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-phenylpyrrolidin-3-ol

• ChemBase ID: 600091
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: C1(CN(Cc2cnc(nc2)NCc2ccccc2)CC1)(c1ccccc1)O
• Canonical SMILES: OC1(CCN(C1)Cc1cnc(nc1)NCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H24N4O/c27-22(20-9-5-2-6-10-20)11-12-26(17-22)16-19-14-24-21(25-15-19)23-13-18-7-3-1-4-8-18/h1-10,14-15,27H,11-13,16-17H2,(H,23,24,25)
• InChIKey: SSLXBZFZUTVYST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-phenylpyrrolidin-3-ol
• IUPAC Traditional name: 1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-phenylpyrrolidin-3-ol
• Synonyms: 1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-phenylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.62381
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.17280465
• LogD (pH = 7.4): 1.9464633
• Log P: 2.7735112
• Molar Refractivity: 109.3785 cm^3
• Polarizability: 41.338394 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.18
• LOG S: -2.68
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6