5-({[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}methyl)pyrrolidin-2-one

• ChemBase ID: 859750
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(nc(cc(n1)C)NCC1NC(=O)CC1)c1c(O)cccc1
• Canonical SMILES: O=C1CCC(N1)CNc1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C16H18N4O2/c1-10-8-14(17-9-11-6-7-15(22)19-11)20-16(18-10)12-4-2-3-5-13(12)21/h2-5,8,11,21H,6-7,9H2,1H3,(H,19,22)(H,17,18,20)
• InChIKey: HJCBMZLRGSQSAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}methyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-({[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}methyl)pyrrolidin-2-one
• Synonyms: 5-({[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}methyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3577247
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4590526
• LogD (pH = 7.4): 1.451783
• Log P: 1.6355311
• Molar Refractivity: 95.1722 cm^3
• Polarizability: 32.009007 Å^3
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.48
• LOG S: -1.9
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 4