1-methyl-5-({4-oxo-6-propyl-3H,4H-thieno[2,3-d]pyrimidin-3-yl}methyl)pyrrolidin-2-one

• ChemBase ID: 688017
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: c12c(ncn(c1=O)CC1N(C(=O)CC1)C)sc(c2)CCC
• Canonical SMILES: CN1C(Cn2cnc3c(c2=O)cc(s3)CCC)CCC1=O
• InChI: InChI=1S/C15H19N3O2S/c1-3-4-11-7-12-14(21-11)16-9-18(15(12)20)8-10-5-6-13(19)17(10)2/h7,9-10H,3-6,8H2,1-2H3
• InChIKey: PIEMLCYQFOTPPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-({4-oxo-6-propyl-3H,4H-thieno[2,3-d]pyrimidin-3-yl}methyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-methyl-5-({4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl}methyl)pyrrolidin-2-one
• Synonyms: 3-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]-6-propylthieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9611342
• LogD (pH = 7.4): 1.9621499
• Log P: 1.9621629
• Molar Refractivity: 83.0989 cm^3
• Polarizability: 30.690226 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.27
• LOG S: -2.52
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4