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

• ChemBase ID: 678683
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(nc(cc(=O)[nH]1)CC(C)C)c1ccc(CN(C(c2ncncc2)C)C)cc1
• Canonical SMILES: CC(Cc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(C(c1ccncn1)C)C)C
• InChI: InChI=1S/C22H27N5O/c1-15(2)11-19-12-21(28)26-22(25-19)18-7-5-17(6-8-18)13-27(4)16(3)20-9-10-23-14-24-20/h5-10,12,14-16H,11,13H2,1-4H3,(H,25,26,28)
• InChIKey: APBASJGSZVCKOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.075263
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7063704
• LogD (pH = 7.4): 3.0467577
• Log P: 3.193869
• Molar Refractivity: 113.3042 cm^3
• Polarizability: 42.707222 Å^3
• Polar Surface Area: 70.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.22
• LOG S: -3.85
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7