N-methyl-N-(1-{5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carbonyl}pyrrolidin-3-yl)acetamide

• ChemBase ID: 760109
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: c12c(c(c(s1)C(=O)N1CC(N(C(=O)C)C)CC1)C)c(=O)[nH]cn2
• Canonical SMILES: CC(=O)N(C1CCN(C1)C(=O)c1sc2c(c1C)c(=O)[nH]cn2)C
• InChI: InChI=1S/C15H18N4O3S/c1-8-11-13(21)16-7-17-14(11)23-12(8)15(22)19-5-4-10(6-19)18(3)9(2)20/h7,10H,4-6H2,1-3H3,(H,16,17,21)
• InChIKey: JYRYOORNAFTFAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1-{5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carbonyl}pyrrolidin-3-yl)acetamide
• IUPAC Traditional name: N-methyl-N-(1-{5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl}pyrrolidin-3-yl)acetamide
• Synonyms: N-methyl-N-{1-[(5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)carbonyl]pyrrolidin-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.789107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19127578
• LogD (pH = 7.4): -0.19279043
• Log P: -0.19122632
• Molar Refractivity: 87.7191 cm^3
• Polarizability: 31.787983 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.12
• LOG S: -1.99
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 2