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

• ChemBase ID: 503365
• Molecular Formular: C8H11N7S
• Molecular Mass: 237.28484
• Monoisotopic Mass: 237.07966439
• SMILES: s1c(nnc1CNc1nc(nc(c1)C)N)N
• Canonical SMILES: Nc1nnc(s1)CNc1cc(C)nc(n1)N
• InChI: InChI=1S/C8H11N7S/c1-4-2-5(13-7(9)12-4)11-3-6-14-15-8(10)16-6/h2H,3H2,1H3,(H2,10,15)(H3,9,11,12,13)
• InChIKey: SRURSAQTQPXVJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.131609
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.3269584
• LogD (pH = 7.4): -1.2250781
• Log P: -0.47378895
• Molar Refractivity: 65.912 cm^3
• Polarizability: 22.179811 Å^3
• Polar Surface Area: 115.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.44
• LOG S: -1.13
• Polar Surface Area: 115.63 Å^2
• Rotatable Bonds: 3