2-methyl-N-[2-(pyridin-4-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 612365
• Molecular Formular: C14H14N4S
• Molecular Mass: 270.35276
• Monoisotopic Mass: 270.09391747
• SMILES: c12c(c(nc(n1)C)NCCc1ccncc1)ccs2
• Canonical SMILES: Cc1nc(NCCc2ccncc2)c2c(n1)scc2
• InChI: InChI=1S/C14H14N4S/c1-10-17-13(12-5-9-19-14(12)18-10)16-8-4-11-2-6-15-7-3-11/h2-3,5-7,9H,4,8H2,1H3,(H,16,17,18)
• InChIKey: GXIIQUCKJPNVND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[2-(pyridin-4-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-methyl-N-[2-(pyridin-4-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• Synonyms: 2-methyl-N-(2-pyridin-4-ylethyl)thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.796144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2857625
• LogD (pH = 7.4): 2.7093866
• Log P: 2.717285
• Molar Refractivity: 78.3574 cm^3
• Polarizability: 29.252293 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.82
• LOG S: -2.28
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 4