3-{2-[(pyridin-3-yl)amino]ethyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 565629
• Molecular Formular: C13H12N4OS
• Molecular Mass: 272.32558
• Monoisotopic Mass: 272.07318202
• SMILES: c12c(=O)n(cnc1scc2)CCNc1cnccc1
• Canonical SMILES: O=c1n(CCNc2cccnc2)cnc2c1ccs2
• InChI: InChI=1S/C13H12N4OS/c18-13-11-3-7-19-12(11)16-9-17(13)6-5-15-10-2-1-4-14-8-10/h1-4,7-9,15H,5-6H2
• InChIKey: AQAJCJQDHKPWCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(pyridin-3-yl)amino]ethyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-[2-(pyridin-3-ylamino)ethyl]thieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-[2-(pyridin-3-ylamino)ethyl]thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6759912
• LogD (pH = 7.4): 0.9463385
• Log P: 0.9516823
• Molar Refractivity: 76.1877 cm^3
• Polarizability: 27.215675 Å^3
• Polar Surface Area: 57.59 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: 1.52
• LOG S: -2.48
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4