2-{2-[(dipropylamino)methyl]phenyl}-6-ethyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 609594
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: c1([nH]c(=O)cc(n1)CC)c1c(CN(CCC)CCC)cccc1
• Canonical SMILES: CCCN(Cc1ccccc1c1nc(CC)cc(=O)[nH]1)CCC
• InChI: InChI=1S/C19H27N3O/c1-4-11-22(12-5-2)14-15-9-7-8-10-17(15)19-20-16(6-3)13-18(23)21-19/h7-10,13H,4-6,11-12,14H2,1-3H3,(H,20,21,23)
• InChIKey: AWSGFWWDWADDAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(dipropylamino)methyl]phenyl}-6-ethyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-{2-[(dipropylamino)methyl]phenyl}-6-ethyl-3H-pyrimidin-4-one
• Synonyms: 2-{2-[(dipropylamino)methyl]phenyl}-6-ethylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.881627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3515358
• LogD (pH = 7.4): 1.5057106
• Log P: 2.736455
• Molar Refractivity: 97.4512 cm^3
• Polarizability: 36.759342 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.49
• LOG S: -4.46
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 8