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

• ChemBase ID: 837142
• Molecular Formular: C23H27N5O2S
• Molecular Mass: 437.55778
• Monoisotopic Mass: 437.18854613
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: O=C1CCCN1CCCNc1ncnc2c1c(C)c(s2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H27N5O2S/c1-16-19-21(24-11-7-13-28-12-6-10-18(28)29)25-15-26-22(19)31-20(16)23(30)27(2)14-17-8-4-3-5-9-17/h3-5,8-9,15H,6-7,10-14H2,1-2H3,(H,24,25,26)
• InChIKey: OIUHHSHLROJPLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.212715
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5597384
• LogD (pH = 7.4): 2.5612664
• Log P: 2.561286
• Molar Refractivity: 124.883 cm^3
• Polarizability: 46.45836 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.17
• LOG S: -4.42
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 8