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

• ChemBase ID: 330286
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: c1([nH]c(=O)cc(n1)C)c1cc(CN2CCN(c3nc(ccc3)C)CC2)ccc1
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)Cc1cccc(c1)c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C22H25N5O/c1-16-5-3-8-20(23-16)27-11-9-26(10-12-27)15-18-6-4-7-19(14-18)22-24-17(2)13-21(28)25-22/h3-8,13-14H,9-12,15H2,1-2H3,(H,24,25,28)
• InChIKey: AHHBJLUTYJDJLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(3-{[4-(6-methylpyridin-2-yl)piperazin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-methyl-2-(3-{[4-(6-methylpyridin-2-yl)piperazin-1-yl]methyl}phenyl)-3H-pyrimidin-4-one
• Synonyms: 6-methyl-2-(3-{[4-(6-methyl-2-pyridinyl)-1-piperazinyl]methyl}phenyl)-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.084281
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.075512655
• LogD (pH = 7.4): 2.3528943
• Log P: 2.5819583
• Molar Refractivity: 113.6787 cm^3
• Polarizability: 42.092293 Å^3
• Polar Surface Area: 60.83 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -3.67
• Polar Surface Area: 65.12 Å^2