6-methyl-2-(3-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 836292
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1([nH]c(=O)cc(n1)C)c1cc(CN2CCC(Oc3cnccc3)CC2)ccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C22H24N4O2/c1-16-12-21(27)25-22(24-16)18-5-2-4-17(13-18)15-26-10-7-19(8-11-26)28-20-6-3-9-23-14-20/h2-6,9,12-14,19H,7-8,10-11,15H2,1H3,(H,24,25,27)
• InChIKey: WHQFAHKDLFOYLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(3-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-methyl-2-(3-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}phenyl)-3H-pyrimidin-4-one
• Synonyms: 6-methyl-2-(3-{[4-(3-pyridinyloxy)-1-piperidinyl]methyl}phenyl)-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.116914
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6671313
• LogD (pH = 7.4): 1.1367991
• Log P: 1.6470433
• Molar Refractivity: 110.2093 cm^3
• Polarizability: 41.70419 Å^3
• Polar Surface Area: 66.82 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: 2.08
• LOG S: -3.72
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5