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

• ChemBase ID: 687653
• Molecular Formular: C23H27N5O2S
• Molecular Mass: 437.55778
• Monoisotopic Mass: 437.18854613
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C1CCCN1CCCNc1ncnc2c1c(C)c(s2)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C23H27N5O2S/c1-16-19-21(24-11-6-14-28-13-5-9-18(28)29)26-15-27-23(19)31-20(16)22(30)25-12-10-17-7-3-2-4-8-17/h2-4,7-8,15H,5-6,9-14H2,1H3,(H,25,30)(H,24,26,27)
• InChIKey: VOXACLBPNMUSTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.626073
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6247
• LogD (pH = 7.4): 2.6262512
• Log P: 2.626271
• Molar Refractivity: 124.7413 cm^3
• Polarizability: 46.460354 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.39
• LOG S: -5.47
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 9