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

• ChemBase ID: 788269
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: c1(nc(cc(=O)[nH]1)CC(C)C)c1c(CN(C(C)C)CC)cccc1
• Canonical SMILES: CCN(C(C)C)Cc1ccccc1c1nc(CC(C)C)cc(=O)[nH]1
• InChI: InChI=1S/C20H29N3O/c1-6-23(15(4)5)13-16-9-7-8-10-18(16)20-21-17(11-14(2)3)12-19(24)22-20/h7-10,12,14-15H,6,11,13H2,1-5H3,(H,21,22,24)
• InChIKey: JNCDRUKRKBOBOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.836538
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49944055
• LogD (pH = 7.4): 1.8080366
• Log P: 3.009736
• Molar Refractivity: 101.9716 cm^3
• Polarizability: 38.60455 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.67
• LOG S: -4.72
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 7