diphenylpteridine-2,4-diamine

• ChemBase ID: 110146
• Molecular Formular: C18H14N6
• Molecular Mass: 314.34396
• Monoisotopic Mass: 314.12799448
• SMILES: Nc1nc2c(nc(c3ccccc3)c(n2)c2ccccc2)c(N)n1
• Canonical SMILES: Nc1nc2nc(c3ccccc3)c(nc2c(n1)N)c1ccccc1
• InChI: InChI=1S/C18H14N6/c19-16-15-17(24-18(20)23-16)22-14(12-9-5-2-6-10-12)13(21-15)11-7-3-1-4-8-11/h1-10H,(H4,19,20,22,23,24)
• InChIKey: DDZJPETYMUJLIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenylpteridine-2,4-diamine
• IUPAC Traditional name: diphenylpteridine-2,4-diamine
• Synonyms: 2,4-DIAMINO-6,7-DIPHENYLPTERIDINE

Database IDs

• CAS Number: 18181-93-6
• PubChem SID: 162095750
• PubChem CID: 223355

CALCULATED PROPERTIES

• Acid pKa: 15.872174
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.3805695
• LogD (pH = 7.4): 3.382096
• Log P: 3.3821156
• Molar Refractivity: 94.8762 cm^3
• Polarizability: 37.885788 Å^3
• Polar Surface Area: 103.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213907

MP Biomedicals Rare Chemical collection