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

• ChemBase ID: 731675
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: N1(C(=O)CCC1)Cc1c(CNc2ncnc(c2)OC)cccc1
• Canonical SMILES: COc1ncnc(c1)NCc1ccccc1CN1CCCC1=O
• InChI: InChI=1S/C17H20N4O2/c1-23-16-9-15(19-12-20-16)18-10-13-5-2-3-6-14(13)11-21-8-4-7-17(21)22/h2-3,5-6,9,12H,4,7-8,10-11H2,1H3,(H,18,19,20)
• InChIKey: NJUSBOMVMUXVDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.068594
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5865414
• LogD (pH = 7.4): 1.6723111
• Log P: 1.6735246
• Molar Refractivity: 90.3281 cm^3
• Polarizability: 33.31635 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -2.97
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6