1-(3-methoxyphenyl)-4-{[2-(propylamino)pyrimidin-5-yl]methyl}piperazin-2-one

• ChemBase ID: 581688
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: N1(C(=O)CN(Cc2cnc(nc2)NCCC)CC1)c1cc(OC)ccc1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCN(C(=O)C1)c1cccc(c1)OC
• InChI: InChI=1S/C19H25N5O2/c1-3-7-20-19-21-11-15(12-22-19)13-23-8-9-24(18(25)14-23)16-5-4-6-17(10-16)26-2/h4-6,10-12H,3,7-9,13-14H2,1-2H3,(H,20,21,22)
• InChIKey: QCMRUGOFIVSSTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-4-{[2-(propylamino)pyrimidin-5-yl]methyl}piperazin-2-one
• IUPAC Traditional name: 1-(3-methoxyphenyl)-4-{[2-(propylamino)pyrimidin-5-yl]methyl}piperazin-2-one
• Synonyms: 1-(3-methoxyphenyl)-4-{[2-(propylamino)-5-pyrimidinyl]methyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.862457
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3441014
• LogD (pH = 7.4): 1.4673606
• Log P: 1.4691818
• Molar Refractivity: 102.6494 cm^3
• Polarizability: 38.515705 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.76
• LOG S: -3.29
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 7