N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-9H-purin-6-amine

• ChemBase ID: 515864
• Molecular Formular: C11H12N6S
• Molecular Mass: 260.31818
• Monoisotopic Mass: 260.08441541
• SMILES: c12c(NC(c3nc(cs3)C)C)ncnc1[nH]cn2
• Canonical SMILES: Cc1csc(n1)C(Nc1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C11H12N6S/c1-6-3-18-11(16-6)7(2)17-10-8-9(13-4-12-8)14-5-15-10/h3-5,7H,1-2H3,(H2,12,13,14,15,17)
• InChIKey: IFVYPQIMHOTRPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-9H-purin-6-amine
• IUPAC Traditional name: N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-9H-purin-6-amine
• Synonyms: N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-9H-purin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.863551
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8016884
• LogD (pH = 7.4): 0.9221292
• Log P: 0.92725813
• Molar Refractivity: 70.3261 cm^3
• Polarizability: 26.179377 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -2.19
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 3