1-(3-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}propyl)pyrrolidin-2-one

• ChemBase ID: 439525
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(nc(cc(n1)C)NCCCN1C(=O)CCC1)c1c(O)cccc1
• Canonical SMILES: O=C1CCCN1CCCNc1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C18H22N4O2/c1-13-12-16(19-9-5-11-22-10-4-8-17(22)24)21-18(20-13)14-6-2-3-7-15(14)23/h2-3,6-7,12,23H,4-5,8-11H2,1H3,(H,19,20,21)
• InChIKey: JZBRADQWSYUDRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}propyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}propyl)pyrrolidin-2-one
• Synonyms: 1-(3-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}propyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3591766
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6993843
• LogD (pH = 7.4): 1.6989919
• Log P: 1.8791481
• Molar Refractivity: 105.2641 cm^3
• Polarizability: 35.689693 Å^3
• Polar Surface Area: 78.35 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: 2.14
• LOG S: -1.46
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6