5,6-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 854974
• Molecular Formular: C12H14N6S
• Molecular Mass: 274.34476
• Monoisotopic Mass: 274.10006548
• SMILES: c12c(sc(c2C)C)ncnc1NC(c1ncn[nH]1)C
• Canonical SMILES: CC(c1ncn[nH]1)Nc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C12H14N6S/c1-6-8(3)19-12-9(6)11(13-4-15-12)17-7(2)10-14-5-16-18-10/h4-5,7H,1-3H3,(H,13,15,17)(H,14,16,18)
• InChIKey: BUYKSERJDKLHGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 5,6-dimethyl-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• Synonyms: 5,6-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Polarizability: 27.936172 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.224649
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4953434
• LogD (pH = 7.4): 2.4446948
• Log P: 2.5038083
• Molar Refractivity: 77.9148 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 2.0
• LOG S: -2.91