N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 236492
• Molecular Formular: C16H14N6S
• Molecular Mass: 322.38756
• Monoisotopic Mass: 322.10006548
• SMILES: c1(c2c(ncn1)scc2)NC(c1ccc(n2ncnc2)cc1)C
• Canonical SMILES: CC(c1ccc(cc1)n1cncn1)Nc1ncnc2c1ccs2
• InChI: InChI=1S/C16H14N6S/c1-11(21-15-14-6-7-23-16(14)19-9-18-15)12-2-4-13(5-3-12)22-10-17-8-20-22/h2-11H,1H3,(H,18,19,21)
• InChIKey: RDLDVWSBADMCBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08852055
• PubChem SID: 164292402
• PubChem CID: 16360932

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.309702
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8874166
• LogD (pH = 7.4): 2.9006338
• Log P: 2.900805
• Molar Refractivity: 93.0895 cm^3
• Polarizability: 34.6558 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -4.14
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.535

Product Information

• Purity: 95%