N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-5-(5-methylfuran-2-yl)-1,2,4-triazin-3-amine

• ChemBase ID: 548061
• Molecular Formular: C15H13N7O
• Molecular Mass: 307.31002
• Monoisotopic Mass: 307.11815807
• SMILES: c12nc(cn1cccn2)CNc1nc(c2oc(cc2)C)cnn1
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)NCc1cn2c(n1)nccc2
• InChI: InChI=1S/C15H13N7O/c1-10-3-4-13(23-10)12-8-18-21-14(20-12)17-7-11-9-22-6-2-5-16-15(22)19-11/h2-6,8-9H,7H2,1H3,(H,17,20,21)
• InChIKey: YKMWTFATBWTCIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-5-(5-methylfuran-2-yl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-5-(5-methylfuran-2-yl)-1,2,4-triazin-3-amine
• Synonyms: N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-5-(5-methyl-2-furyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.638828
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.15322624
• LogD (pH = 7.4): 0.15436865
• Log P: 0.1544074
• Molar Refractivity: 87.8522 cm^3
• Polarizability: 31.911707 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.22
• LOG S: -4.09
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 4