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

• ChemBase ID: 822790
• Molecular Formular: C23H31N3O
• Molecular Mass: 365.51174
• Monoisotopic Mass: 365.24671263
• SMILES: c1(nc(cc(=O)[nH]1)C1CCC1)c1c(CN2CCC(CC2)C(C)C)cccc1
• Canonical SMILES: CC(C1CCN(CC1)Cc1ccccc1c1nc(cc(=O)[nH]1)C1CCC1)C
• InChI: InChI=1S/C23H31N3O/c1-16(2)17-10-12-26(13-11-17)15-19-6-3-4-9-20(19)23-24-21(14-22(27)25-23)18-7-5-8-18/h3-4,6,9,14,16-18H,5,7-8,10-13,15H2,1-2H3,(H,24,25,27)
• InChIKey: ZKFZORCITHWZNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclobutyl-2-(2-{[4-(propan-2-yl)piperidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-cyclobutyl-2-{2-[(4-isopropylpiperidin-1-yl)methyl]phenyl}-3H-pyrimidin-4-one
• Synonyms: 6-cyclobutyl-2-{2-[(4-isopropylpiperidin-1-yl)methyl]phenyl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.808793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9377787
• LogD (pH = 7.4): 2.4200134
• Log P: 3.5789301
• Molar Refractivity: 112.0166 cm^3
• Polarizability: 42.66868 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.49
• LOG S: -5.7
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5