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

• ChemBase ID: 615671
• Molecular Formular: C19H19N5O2S
• Molecular Mass: 381.45146
• Monoisotopic Mass: 381.12594587
• SMILES: c1(c2c(=O)n3c(nc2)scc3)n(nc(n1)CC(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1c1cnc2n(c1=O)ccs2)CC(C)C
• InChI: InChI=1S/C19H19N5O2S/c1-12(2)10-16-21-17(15-11-20-19-23(18(15)25)8-9-27-19)24(22-16)13-4-6-14(26-3)7-5-13/h4-9,11-12H,10H2,1-3H3
• InChIKey: MZSGDVXTSHQGPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.86
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 3.37

JChem

• Molar Refractivity: 106.1445 cm^3
• Polarizability: 40.534668 Å^3
• Polar Surface Area: 72.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.6827602
• LogD (pH = 7.4): 4.6827602
• Log P: 4.6827602