3-[({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)methyl]-1H-1,2,4-triazol-5-amine

• ChemBase ID: 575675
• Molecular Formular: C10H11N7S
• Molecular Mass: 261.30624
• Monoisotopic Mass: 261.07966439
• SMILES: n1c([nH]nc1CNc1c2c(nc(n1)C)ccs2)N
• Canonical SMILES: Nc1[nH]nc(n1)CNc1nc(C)nc2c1scc2
• InChI: InChI=1S/C10H11N7S/c1-5-13-6-2-3-18-8(6)9(14-5)12-4-7-15-10(11)17-16-7/h2-3H,4H2,1H3,(H,12,13,14)(H3,11,15,16,17)
• InChIKey: STCCOYJVIWLIRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)methyl]-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-[({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)methyl]-2H-1,2,4-triazol-3-amine
• Synonyms: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2-methylthieno[3,2-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.368029
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.6601118
• LogD (pH = 7.4): 1.7123535
• Log P: 1.7567692
• Molar Refractivity: 71.9806 cm^3
• Polarizability: 26.13871 Å^3
• Polar Surface Area: 105.4 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: 1.25
• LOG S: -2.02
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 3