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

• ChemBase ID: 830681
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1ccc(CN2CC(n3nccc3)C2)cc1
• Canonical SMILES: Cc1nc([nH]c(=O)c1C)c1ccc(cc1)CN1CC(C1)n1cccn1
• InChI: InChI=1S/C19H21N5O/c1-13-14(2)21-18(22-19(13)25)16-6-4-15(5-7-16)10-23-11-17(12-23)24-9-3-8-20-24/h3-9,17H,10-12H2,1-2H3,(H,21,22,25)
• InChIKey: MVHUBJXOOZKGTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.029964
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.68294144
• LogD (pH = 7.4): 1.8957103
• Log P: 2.0019336
• Molar Refractivity: 109.4327 cm^3
• Polarizability: 36.809864 Å^3
• Polar Surface Area: 62.52 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: 1.7
• LOG S: -3.1
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4