4-[2-(methoxymethyl)pyrimidin-5-yl]-3-methyl-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one

• ChemBase ID: 525060
• Molecular Formular: C13H14N4O2S
• Molecular Mass: 290.34086
• Monoisotopic Mass: 290.08374671
• SMILES: c12c(C(c3cnc(nc3)COC)CC(=O)N1)c(ns2)C
• Canonical SMILES: COCc1ncc(cn1)C1CC(=O)Nc2c1c(C)ns2
• InChI: InChI=1S/C13H14N4O2S/c1-7-12-9(3-11(18)16-13(12)20-17-7)8-4-14-10(6-19-2)15-5-8/h4-5,9H,3,6H2,1-2H3,(H,16,18)
• InChIKey: DRGSRFDTEJSHNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(methoxymethyl)pyrimidin-5-yl]-3-methyl-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one
• IUPAC Traditional name: 4-[2-(methoxymethyl)pyrimidin-5-yl]-3-methyl-4H,5H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one
• Synonyms: 4-[2-(methoxymethyl)pyrimidin-5-yl]-3-methyl-4,7-dihydroisothiazolo[5,4-b]pyridin-6(5H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.226128
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4037119
• LogD (pH = 7.4): 0.40359712
• Log P: 0.40422875
• Molar Refractivity: 76.264 cm^3
• Polarizability: 28.131989 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.13
• LOG S: -2.51
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 3