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

• ChemBase ID: 366993
• Molecular Formular: C11H14N6O2
• Molecular Mass: 262.26786
• Monoisotopic Mass: 262.11782372
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CNc1nc(nc(c1C)C)N
• Canonical SMILES: Nc1nc(NCc2c[nH]c(=O)[nH]c2=O)c(c(n1)C)C
• InChI: InChI=1S/C11H14N6O2/c1-5-6(2)15-10(12)16-8(5)13-3-7-4-14-11(19)17-9(7)18/h4H,3H2,1-2H3,(H3,12,13,15,16)(H2,14,17,18,19)
• InChIKey: DEYLCRJCRNMCNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.67696
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.413142
• LogD (pH = 7.4): -1.192818
• Log P: -0.7238673
• Molar Refractivity: 71.3485 cm^3
• Polarizability: 25.104246 Å^3
• Polar Surface Area: 122.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.84
• LOG S: -1.96
• Polar Surface Area: 129.55 Å^2
• Rotatable Bonds: 3