5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 848786
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c1(n(nc(n1)CC(C)C)c1cc2c(OCCO2)cc1)c1c(=O)[nH]cnc1
• Canonical SMILES: CC(Cc1nn(c(n1)c1cnc[nH]c1=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H19N5O3/c1-11(2)7-16-21-17(13-9-19-10-20-18(13)24)23(22-16)12-3-4-14-15(8-12)26-6-5-25-14/h3-4,8-11H,5-7H2,1-2H3,(H,19,20,24)
• InChIKey: BMWQHCRCFKSXNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.206841
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6011462
• LogD (pH = 7.4): 2.5950863
• Log P: 2.6012266
• Molar Refractivity: 95.6826 cm^3
• Polarizability: 36.541454 Å^3
• Polar Surface Area: 90.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.34
• LOG S: -3.78
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 4