1-methyl-5-[4-(4-phenylpyrimidin-2-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 859499
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: c1(C(=O)N2CCN(c3nc(c4ccccc4)ccn3)CC2)cn(c(=O)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)N1CCN(CC1)c1nccc(n1)c1ccccc1
• InChI: InChI=1S/C21H21N5O2/c1-24-15-17(7-8-19(24)27)20(28)25-11-13-26(14-12-25)21-22-10-9-18(23-21)16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3
• InChIKey: MBHOGHWMFYXJOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-[4-(4-phenylpyrimidin-2-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-methyl-5-[4-(4-phenylpyrimidin-2-yl)piperazine-1-carbonyl]pyridin-2-one
• Synonyms: 1-methyl-5-{[4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8355383
• LogD (pH = 7.4): 1.842503
• Log P: 1.8425925
• Molar Refractivity: 108.4799 cm^3
• Polarizability: 41.3597 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.42
• LOG S: -3.15
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3