1-[(3-methoxyphenyl)methyl]-4-[4-(pyridin-4-yl)pyrimidin-2-yl]piperazin-2-one

• ChemBase ID: 660413
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: c1(N2CC(=O)N(Cc3cc(OC)ccc3)CC2)nc(c2ccncc2)ccn1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)c1nccc(n1)c1ccncc1
• InChI: InChI=1S/C21H21N5O2/c1-28-18-4-2-3-16(13-18)14-25-11-12-26(15-20(25)27)21-23-10-7-19(24-21)17-5-8-22-9-6-17/h2-10,13H,11-12,14-15H2,1H3
• InChIKey: DJLLNRYVMNIOBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-4-[4-(pyridin-4-yl)pyrimidin-2-yl]piperazin-2-one
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]-4-[4-(pyridin-4-yl)pyrimidin-2-yl]piperazin-2-one
• Synonyms: 1-(3-methoxybenzyl)-4-[4-(4-pyridinyl)-2-pyrimidinyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.4087
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1467462
• LogD (pH = 7.4): 2.1653955
• Log P: 2.1656384
• Molar Refractivity: 106.5112 cm^3
• Polarizability: 41.52674 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.2
• LOG S: -3.91
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5