4-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)-1-propylpyrrolidin-2-one

• ChemBase ID: 782284
• Molecular Formular: C14H18N4OS
• Molecular Mass: 290.38392
• Monoisotopic Mass: 290.12013222
• SMILES: c1(c2c(nc(n1)C)scc2)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)Nc1nc(C)nc2c1ccs2
• InChI: InChI=1S/C14H18N4OS/c1-3-5-18-8-10(7-12(18)19)17-13-11-4-6-20-14(11)16-9(2)15-13/h4,6,10H,3,5,7-8H2,1-2H3,(H,15,16,17)
• InChIKey: SCBRXZDERCBBKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)-1-propylpyrrolidin-2-one
• IUPAC Traditional name: 4-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)-1-propylpyrrolidin-2-one
• Synonyms: 4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1-propylpyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.719467
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.948163
• LogD (pH = 7.4): 2.073449
• Log P: 2.0753102
• Molar Refractivity: 80.5201 cm^3
• Polarizability: 30.340921 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.34
• LOG S: -4.17
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4