N-[(5-fluoro-2-methylphenyl)methyl]-4-[(furan-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 553056
• Molecular Formular: C21H19FN4O2S
• Molecular Mass: 410.4645632
• Monoisotopic Mass: 410.12127509
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)NCc1c(ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)CNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1)C
• InChI: InChI=1S/C21H19FN4O2S/c1-12-5-6-15(22)8-14(12)9-24-20(27)18-13(2)17-19(25-11-26-21(17)29-18)23-10-16-4-3-7-28-16/h3-8,11H,9-10H2,1-2H3,(H,24,27)(H,23,25,26)
• InChIKey: BFFGKNYOGWASIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.567374
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.244575
• LogD (pH = 7.4): 4.245934
• Log P: 4.245951
• Molar Refractivity: 112.1964 cm^3
• Polarizability: 41.004997 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.46
• LOG S: -6.28
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 6