5-({[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]amino}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 704451
• Molecular Formular: C13H16N6O2
• Molecular Mass: 288.30514
• Monoisotopic Mass: 288.13347378
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CNc1nc(nc(c1CC=C)C)N
• Canonical SMILES: C=CCc1c(NCc2c[nH]c(=O)[nH]c2=O)nc(nc1C)N
• InChI: InChI=1S/C13H16N6O2/c1-3-4-9-7(2)17-12(14)18-10(9)15-5-8-6-16-13(21)19-11(8)20/h3,6H,1,4-5H2,2H3,(H3,14,15,17,18)(H2,16,19,20,21)
• InChIKey: JBMIIAXZDABLSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]amino}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-({[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]amino}methyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{[(5-allyl-2-amino-6-methylpyrimidin-4-yl)amino]methyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.678016
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.8440437
• LogD (pH = 7.4): -0.6535598
• Log P: -0.14331612
• Molar Refractivity: 80.5946 cm^3
• Polarizability: 28.579046 Å^3
• Polar Surface Area: 122.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.4
• LOG S: -2.87
• Polar Surface Area: 129.55 Å^2
• Rotatable Bonds: 5