4-[(6-methoxypyrimidin-4-yl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one

• ChemBase ID: 316853
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: C1(=O)N(CC(C1)Nc1ncnc(c1)OC)CCCc1ccccc1
• Canonical SMILES: COc1ncnc(c1)NC1CC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C18H22N4O2/c1-24-17-11-16(19-13-20-17)21-15-10-18(23)22(12-15)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,11,13,15H,5,8-10,12H2,1H3,(H,19,20,21)
• InChIKey: OGFLUWGJMGLESH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-methoxypyrimidin-4-yl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[(6-methoxypyrimidin-4-yl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one
• Synonyms: 4-[(6-methoxypyrimidin-4-yl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.606453
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1688719
• LogD (pH = 7.4): 2.253906
• Log P: 2.255108
• Molar Refractivity: 94.0757 cm^3
• Polarizability: 35.162437 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -3.86
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7