N-[(2-fluorophenyl)methyl]-5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 403065
• Molecular Formular: C22H24FN5O2S
• Molecular Mass: 441.5216632
• Monoisotopic Mass: 441.16347425
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)NCc1c(F)cccc1
• Canonical SMILES: O=C1CCCN1CCCNc1ncnc2c1c(C)c(s2)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C22H24FN5O2S/c1-14-18-20(24-9-5-11-28-10-4-8-17(28)29)26-13-27-22(18)31-19(14)21(30)25-12-15-6-2-3-7-16(15)23/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,25,30)(H,24,26,27)
• InChIKey: RIVSOWZSUDWSFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-(2-fluorobenzyl)-5-methyl-4-{[3-(2-oxo-1-pyrrolidinyl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.502387
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4787443
• LogD (pH = 7.4): 2.4802918
• Log P: 2.4803116
• Molar Refractivity: 120.2027 cm^3
• Polarizability: 44.324905 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.41
• LOG S: -5.22
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 8