5,6-dimethyl-2-(4-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 837378
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1ccc(CN2CCN(CC3OCCC3)CC2)cc1
• Canonical SMILES: Cc1nc([nH]c(=O)c1C)c1ccc(cc1)CN1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C22H30N4O2/c1-16-17(2)23-21(24-22(16)27)19-7-5-18(6-8-19)14-25-9-11-26(12-10-25)15-20-4-3-13-28-20/h5-8,20H,3-4,9-15H2,1-2H3,(H,23,24,27)
• InChIKey: XJUMLRUBGZNSJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-2-(4-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5,6-dimethyl-2-(4-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}phenyl)-3H-pyrimidin-4-one
• Synonyms: 5,6-dimethyl-2-(4-{[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]methyl}phenyl)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.091386
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.509354
• LogD (pH = 7.4): 1.2566397
• Log P: 1.8414314
• Molar Refractivity: 113.0439 cm^3
• Polarizability: 43.02907 Å^3
• Polar Surface Area: 57.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.39
• LOG S: -4.03
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5