2-{[methyl({7H-pyrrolo[2,3-d]pyrimidin-4-yl})amino]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 613641
• Molecular Formular: C14H12N6OS
• Molecular Mass: 312.34968
• Monoisotopic Mass: 312.07933003
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN(c1c2c(ncn1)[nH]cc2)C
• Canonical SMILES: CN(c1ncnc2c1cc[nH]2)Cc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C14H12N6OS/c1-20(13-8-2-4-15-12(8)16-7-17-13)6-10-18-9-3-5-22-11(9)14(21)19-10/h2-5,7H,6H2,1H3,(H,15,16,17)(H,18,19,21)
• InChIKey: AIXDHUHZBCSUQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[methyl({7H-pyrrolo[2,3-d]pyrimidin-4-yl})amino]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 2-{[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-3H-thieno[3,2-d]pyrimidin-4-one
• Synonyms: 2-{[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}thieno[3,2-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.969431
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.69993186
• LogD (pH = 7.4): 1.556472
• Log P: 1.6061118
• Molar Refractivity: 86.2242 cm^3
• Polarizability: 30.871363 Å^3
• Polar Surface Area: 86.27 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: 1.06
• LOG S: -2.39
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 3