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

• ChemBase ID: 574351
• Molecular Formular: C11H17N7S
• Molecular Mass: 279.36458
• Monoisotopic Mass: 279.12661458
• SMILES: c1(nc(nc(c1C)CC)N)NC(c1sc(nn1)N)C
• Canonical SMILES: CCc1nc(N)nc(c1C)NC(c1nnc(s1)N)C
• InChI: InChI=1S/C11H17N7S/c1-4-7-5(2)8(16-10(12)15-7)14-6(3)9-17-18-11(13)19-9/h6H,4H2,1-3H3,(H2,13,18)(H3,12,14,15,16)
• InChIKey: MOMWYDHVFDCGLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.122244
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.4266718
• LogD (pH = 7.4): 0.87055963
• Log P: 1.3089325
• Molar Refractivity: 80.074 cm^3
• Polarizability: 27.580591 Å^3
• Polar Surface Area: 115.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.78
• LOG S: -2.68
• Polar Surface Area: 115.63 Å^2
• Rotatable Bonds: 4