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

• ChemBase ID: 399550
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1cc(CN2CCN(c3ccncc3)CC2)ccc1
• Canonical SMILES: Cc1nc([nH]c(=O)c1C)c1cccc(c1)CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C22H25N5O/c1-16-17(2)24-21(25-22(16)28)19-5-3-4-18(14-19)15-26-10-12-27(13-11-26)20-6-8-23-9-7-20/h3-9,14H,10-13,15H2,1-2H3,(H,24,25,28)
• InChIKey: KLBHKINSJRCSGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.203468
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5244819
• LogD (pH = 7.4): 1.2302951
• Log P: 1.993123
• Molar Refractivity: 113.1308 cm^3
• Polarizability: 42.165127 Å^3
• Polar Surface Area: 60.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -3.63
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4