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

• ChemBase ID: 497376
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: c1(nc(cc(=O)[nH]1)CC(C)C)c1ccc(CN2CCC(CC2)COC)cc1
• Canonical SMILES: COCC1CCN(CC1)Cc1ccc(cc1)c1nc(CC(C)C)cc(=O)[nH]1
• InChI: InChI=1S/C22H31N3O2/c1-16(2)12-20-13-21(26)24-22(23-20)19-6-4-17(5-7-19)14-25-10-8-18(9-11-25)15-27-3/h4-7,13,16,18H,8-12,14-15H2,1-3H3,(H,23,24,26)
• InChIKey: CMDVSGJJGQLMDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.30692
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.009608175
• LogD (pH = 7.4): 1.6339273
• Log P: 2.6841323
• Molar Refractivity: 111.3491 cm^3
• Polarizability: 42.234264 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -4.37
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 7