1-{[2-({[6-(methoxymethyl)pyrimidin-4-yl]amino}methyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase ID: 543152
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: N1(C(=O)CCC1)Cc1c(CNc2ncnc(c2)COC)cccc1
• Canonical SMILES: COCc1ncnc(c1)NCc1ccccc1CN1CCCC1=O
• InChI: InChI=1S/C18H22N4O2/c1-24-12-16-9-17(21-13-20-16)19-10-14-5-2-3-6-15(14)11-22-8-4-7-18(22)23/h2-3,5-6,9,13H,4,7-8,10-12H2,1H3,(H,19,20,21)
• InChIKey: QBNZCKMTHUICFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-({[6-(methoxymethyl)pyrimidin-4-yl]amino}methyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{[2-({[6-(methoxymethyl)pyrimidin-4-yl]amino}methyl)phenyl]methyl}pyrrolidin-2-one
• Synonyms: 1-[2-({[6-(methoxymethyl)pyrimidin-4-yl]amino}methyl)benzyl]pyrrolidin-2-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 0.95
• LOG S: -1.9

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 18.527456
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1788402
• LogD (pH = 7.4): 1.1937928
• Log P: 1.1939869
• Molar Refractivity: 94.5963 cm^3
• Polarizability: 35.164043 Å^3
• Polar Surface Area: 67.35 Å^2