2-(4-{[(5-amino-1,3,4-thiadiazol-2-yl)methyl]amino}-6-methylpyrimidin-2-yl)phenol

• ChemBase ID: 572447
• Molecular Formular: C14H14N6OS
• Molecular Mass: 314.36556
• Monoisotopic Mass: 314.0949801
• SMILES: c1(nc(cc(n1)C)NCc1sc(nn1)N)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NCc2nnc(s2)N)nc(n1)c1ccccc1O
• InChI: InChI=1S/C14H14N6OS/c1-8-6-11(16-7-12-19-20-14(15)22-12)18-13(17-8)9-4-2-3-5-10(9)21/h2-6,21H,7H2,1H3,(H2,15,20)(H,16,17,18)
• InChIKey: IUSPUONZXUHLJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(5-amino-1,3,4-thiadiazol-2-yl)methyl]amino}-6-methylpyrimidin-2-yl)phenol
• IUPAC Traditional name: 2-(4-{[(5-amino-1,3,4-thiadiazol-2-yl)methyl]amino}-6-methylpyrimidin-2-yl)phenol
• Synonyms: 2-(4-{[(5-amino-1,3,4-thiadiazol-2-yl)methyl]amino}-6-methylpyrimidin-2-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3529377
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.4931139
• LogD (pH = 7.4): 1.4623474
• Log P: 1.6581453
• Molar Refractivity: 98.6576 cm^3
• Polarizability: 31.830463 Å^3
• Polar Surface Area: 109.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.74
• LOG S: -1.49
• Polar Surface Area: 109.84 Å^2
• Rotatable Bonds: 4