6-[3-cyclopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase ID: 481469
• Molecular Formular: C18H15N5O2S
• Molecular Mass: 365.409
• Monoisotopic Mass: 365.09464575
• SMILES: c1(n(nc(n1)C1CC1)c1c(OC)cccc1)c1c(=O)n2c(nc1)scc2
• Canonical SMILES: COc1ccccc1n1nc(nc1c1cnc2n(c1=O)ccs2)C1CC1
• InChI: InChI=1S/C18H15N5O2S/c1-25-14-5-3-2-4-13(14)23-16(20-15(21-23)11-6-7-11)12-10-19-18-22(17(12)24)8-9-26-18/h2-5,8-11H,6-7H2,1H3
• InChIKey: DTXAVIXXHKGICK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-cyclopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC Traditional name: 6-[5-cyclopropyl-2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• Synonyms: 6-[3-cyclopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.0208173
• LogD (pH = 7.4): 4.0208178
• Log P: 4.0208178
• Molar Refractivity: 99.7672 cm^3
• Polarizability: 37.978302 Å^3
• Polar Surface Area: 72.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.36
• LOG S: -3.88
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 4