5-methyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 732548
• Molecular Formular: C16H23N3OS
• Molecular Mass: 305.43832
• Monoisotopic Mass: 305.15618337
• SMILES: c1(=O)n(cnc2c1c(cs2)C)C1CC(NC(C1)(C)C)(C)C
• Canonical SMILES: Cc1csc2c1c(=O)n(cn2)C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C16H23N3OS/c1-10-8-21-13-12(10)14(20)19(9-17-13)11-6-15(2,3)18-16(4,5)7-11/h8-9,11,18H,6-7H2,1-5H3
• InChIKey: XUCRNNUTAGICRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5-methyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thieno[2,3-d]pyrimidin-4-one
• Synonyms: 5-methyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7874059
• LogD (pH = 7.4): -0.34827504
• Log P: 2.4463387
• Molar Refractivity: 87.3734 cm^3
• Polarizability: 32.794174 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.5
• LOG S: -3.56
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 1