N4-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-5-butyl-6-methylpyrimidine-2,4-diamine

• ChemBase ID: 503367
• Molecular Formular: C12H20N8
• Molecular Mass: 276.3408
• Monoisotopic Mass: 276.18109268
• SMILES: n1c([nH]nc1CNc1nc(nc(c1CCCC)C)N)N
• Canonical SMILES: CCCCc1c(NCc2n[nH]c(n2)N)nc(nc1C)N
• InChI: InChI=1S/C12H20N8/c1-3-4-5-8-7(2)16-11(13)18-10(8)15-6-9-17-12(14)20-19-9/h3-6H2,1-2H3,(H3,13,15,16,18)(H3,14,17,19,20)
• InChIKey: KDQUSYNPCQXJGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-5-butyl-6-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-5-butyl-6-methylpyrimidine-2,4-diamine
• Synonyms: N~4~-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-5-butyl-6-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.470526
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.015181299
• LogD (pH = 7.4): 1.1873618
• Log P: 1.4016973
• Molar Refractivity: 82.4702 cm^3
• Polarizability: 28.398449 Å^3
• Polar Surface Area: 131.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.66
• LOG S: -2.09
• Polar Surface Area: 131.42 Å^2
• Rotatable Bonds: 6