4-{2-[3-(3-{5-methylthieno[2,3-d]pyrimidin-4-yl}phenyl)-1H-pyrazol-1-yl]ethyl}morpholine

• ChemBase ID: 500758
• Molecular Formular: C22H23N5OS
• Molecular Mass: 405.51592
• Monoisotopic Mass: 405.16233138
• SMILES: c12c(c3cc(c4nn(cc4)CCN4CCOCC4)ccc3)ncnc1scc2C
• Canonical SMILES: Cc1csc2c1c(ncn2)c1cccc(c1)c1ccn(n1)CCN1CCOCC1
• InChI: InChI=1S/C22H23N5OS/c1-16-14-29-22-20(16)21(23-15-24-22)18-4-2-3-17(13-18)19-5-6-27(25-19)8-7-26-9-11-28-12-10-26/h2-6,13-15H,7-12H2,1H3
• InChIKey: FTWJUJWJPOQKTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[3-(3-{5-methylthieno[2,3-d]pyrimidin-4-yl}phenyl)-1H-pyrazol-1-yl]ethyl}morpholine
• IUPAC Traditional name: 4-{2-[3-(3-{5-methylthieno[2,3-d]pyrimidin-4-yl}phenyl)pyrazol-1-yl]ethyl}morpholine
• Synonyms: 5-methyl-4-(3-{1-[2-(4-morpholinyl)ethyl]-1H-pyrazol-3-yl}phenyl)thieno[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5682294
• LogD (pH = 7.4): 3.9482675
• Log P: 4.100799
• Molar Refractivity: 126.5816 cm^3
• Polarizability: 47.018147 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.75
• LOG S: -4.35
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5