3-[(1-acetylpiperidin-3-yl)methyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 470512
• Molecular Formular: C14H17N3O2S
• Molecular Mass: 291.36868
• Monoisotopic Mass: 291.1041478
• SMILES: c12c(=O)n(cnc1scc2)CC1CN(C(=O)C)CCC1
• Canonical SMILES: CC(=O)N1CCCC(C1)Cn1cnc2c(c1=O)ccs2
• InChI: InChI=1S/C14H17N3O2S/c1-10(18)16-5-2-3-11(7-16)8-17-9-15-13-12(14(17)19)4-6-20-13/h4,6,9,11H,2-3,5,7-8H2,1H3
• InChIKey: SKJNPDICIYCBHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-acetylpiperidin-3-yl)methyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-[(1-acetylpiperidin-3-yl)methyl]thieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-[(1-acetylpiperidin-3-yl)methyl]thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.64891243
• LogD (pH = 7.4): 0.650691
• Log P: 0.65071374
• Molar Refractivity: 78.5033 cm^3
• Polarizability: 28.937046 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.19
• LOG S: -2.79
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 2