2-(4-{[methyl(2-methylpropyl)amino]methyl}phenyl)-6-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 534006
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1([nH]c(=O)cc(n1)CCn1nccc1)c1ccc(CN(CC(C)C)C)cc1
• Canonical SMILES: CC(CN(Cc1ccc(cc1)c1nc(CCn2cccn2)cc(=O)[nH]1)C)C
• InChI: InChI=1S/C21H27N5O/c1-16(2)14-25(3)15-17-5-7-18(8-6-17)21-23-19(13-20(27)24-21)9-12-26-11-4-10-22-26/h4-8,10-11,13,16H,9,12,14-15H2,1-3H3,(H,23,24,27)
• InChIKey: ARGYTMIBHAUZEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.875727
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7133116
• LogD (pH = 7.4): 0.58143497
• Log P: 1.803888
• Molar Refractivity: 121.2354 cm^3
• Polarizability: 41.225292 Å^3
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.31
• LOG S: -3.84
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 8