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

• ChemBase ID: 611467
• Molecular Formular: C12H19N7S
• Molecular Mass: 293.39116
• Monoisotopic Mass: 293.14226464
• SMILES: n1c(c(c(nc1N)C)CCCC)NCc1sc(nn1)N
• Canonical SMILES: CCCCc1c(NCc2nnc(s2)N)nc(nc1C)N
• InChI: InChI=1S/C12H19N7S/c1-3-4-5-8-7(2)16-11(13)17-10(8)15-6-9-18-19-12(14)20-9/h3-6H2,1-2H3,(H2,14,19)(H3,13,15,16,17)
• InChIKey: GTAFDTYLJCYDGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1321125
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.41033596
• LogD (pH = 7.4): 0.84051776
• Log P: 1.3733385
• Molar Refractivity: 84.7562 cm^3
• Polarizability: 29.409225 Å^3
• Polar Surface Area: 115.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.49
• LOG S: -1.95
• Polar Surface Area: 115.63 Å^2
• Rotatable Bonds: 6