5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 695401
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)c(=O)[nH]cnc1
• Canonical SMILES: CC1CN(CCN1C(=O)c1cnc[nH]c1=O)c1ccccc1C
• InChI: InChI=1S/C17H20N4O2/c1-12-5-3-4-6-15(12)20-7-8-21(13(2)10-20)17(23)14-9-18-11-19-16(14)22/h3-6,9,11,13H,7-8,10H2,1-2H3,(H,18,19,22)
• InChIKey: PSAHGNFVYPTBBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-3H-pyrimidin-4-one
• Synonyms: 5-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]carbonyl}-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.153397
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3295608
• LogD (pH = 7.4): 1.3312758
• Log P: 1.3381062
• Molar Refractivity: 88.5577 cm^3
• Polarizability: 33.103718 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.12
• LOG S: -2.69
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2