N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-6-methyl-2-phenylpyrimidin-4-amine

• ChemBase ID: 857379
• Molecular Formular: C15H16N6S
• Molecular Mass: 312.39274
• Monoisotopic Mass: 312.11571554
• SMILES: s1c(nnc1CCNc1nc(nc(c1)C)c1ccccc1)N
• Canonical SMILES: Cc1cc(NCCc2nnc(s2)N)nc(n1)c1ccccc1
• InChI: InChI=1S/C15H16N6S/c1-10-9-12(17-8-7-13-20-21-15(16)22-13)19-14(18-10)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,16,21)(H,17,18,19)
• InChIKey: MCAVCDYTMVRPKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-6-methyl-2-phenylpyrimidin-4-amine
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-6-methyl-2-phenylpyrimidin-4-amine
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-6-methyl-2-phenylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.973695
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4499886
• LogD (pH = 7.4): 2.2678356
• Log P: 2.3008883
• Molar Refractivity: 101.3761 cm^3
• Polarizability: 32.955566 Å^3
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.44
• LOG S: -3.57
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 5