N-[2-(4-fluorophenyl)ethyl]-4-[(furan-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 330431
• Molecular Formular: C21H19FN4O2S
• Molecular Mass: 410.4645632
• Monoisotopic Mass: 410.12127509
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)NCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1
• InChI: InChI=1S/C21H19FN4O2S/c1-13-17-19(24-11-16-3-2-10-28-16)25-12-26-21(17)29-18(13)20(27)23-9-8-14-4-6-15(22)7-5-14/h2-7,10,12H,8-9,11H2,1H3,(H,23,27)(H,24,25,26)
• InChIKey: WXUVLITYKJUIAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)ethyl]-4-[(furan-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)ethyl]-4-[(furan-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-[2-(4-fluorophenyl)ethyl]-4-[(2-furylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.614182
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.0198116
• LogD (pH = 7.4): 4.021174
• Log P: 4.021191
• Molar Refractivity: 111.9102 cm^3
• Polarizability: 41.08135 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.14
• LOG S: -6.44
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 7