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

• ChemBase ID: 849179
• Molecular Formular: C15H15N3OS
• Molecular Mass: 285.3641
• Monoisotopic Mass: 285.09358312
• SMILES: c12c(=O)n(cnc1c(cs2)C)C(Cc1cnccc1)C
• Canonical SMILES: Cc1csc2c1ncn(c2=O)C(Cc1cccnc1)C
• InChI: InChI=1S/C15H15N3OS/c1-10-8-20-14-13(10)17-9-18(15(14)19)11(2)6-12-4-3-5-16-7-12/h3-5,7-9,11H,6H2,1-2H3
• InChIKey: FDBKOOAQKMJOLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3-[1-(pyridin-3-yl)propan-2-yl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 7-methyl-3-[1-(pyridin-3-yl)propan-2-yl]thieno[3,2-d]pyrimidin-4-one
• Synonyms: 7-methyl-3-(1-methyl-2-pyridin-3-ylethyl)thieno[3,2-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4957333
• LogD (pH = 7.4): 2.5854518
• Log P: 2.5867577
• Molar Refractivity: 81.3567 cm^3
• Polarizability: 29.639381 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.72
• LOG S: -1.45
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3