N-[1-(4-fluorophenyl)ethyl]-4-[(furan-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 603401
• Molecular Formular: C21H19FN4O2S
• Molecular Mass: 410.4645632
• Monoisotopic Mass: 410.12127509
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)NC(c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)C(NC(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1)C
• InChI: InChI=1S/C21H19FN4O2S/c1-12-17-19(23-10-16-4-3-9-28-16)24-11-25-21(17)29-18(12)20(27)26-13(2)14-5-7-15(22)8-6-14/h3-9,11,13H,10H2,1-2H3,(H,26,27)(H,23,24,25)
• InChIKey: BSGKEYXTAICKJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-fluorophenyl)ethyl]-4-[(furan-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-[1-(4-fluorophenyl)ethyl]-4-[(furan-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-[1-(4-fluorophenyl)ethyl]-4-[(2-furylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 4.32
• LOG S: -6.3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 4.147731
• LogD (pH = 7.4): 4.1490874
• Log P: 4.149105
• Molar Refractivity: 111.574 cm^3
• Polarizability: 41.07898 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.702253
• H Acceptors: 4
• H Donor: 2