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

• ChemBase ID: 318914
• Molecular Formular: C22H24FN5O2S
• Molecular Mass: 441.5216632
• Monoisotopic Mass: 441.16347425
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)NCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)c1sc2c(c1C)c(NCCCN1CCCC1=O)ncn2
• InChI: InChI=1S/C22H24FN5O2S/c1-14-18-20(24-8-4-10-28-9-3-7-17(28)29)26-13-27-22(18)31-19(14)21(30)25-12-15-5-2-6-16(23)11-15/h2,5-6,11,13H,3-4,7-10,12H2,1H3,(H,25,30)(H,24,26,27)
• InChIKey: IKABSFVEGQUBRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.569557
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.478744
• LogD (pH = 7.4): 2.4802918
• Log P: 2.4803116
• Molar Refractivity: 120.2027 cm^3
• Polarizability: 44.32503 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: -5.35
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 8