5-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 506603
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c1(c(=O)[nH]c(nc1C)C)Cc1n(nc(n1)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1nn(c(n1)Cc1c(C)nc([nH]c1=O)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H19N5O3/c1-10-14(18(24)21-11(2)19-10)9-17-20-12(3)22-23(17)13-4-5-15-16(8-13)26-7-6-25-15/h4-5,8H,6-7,9H2,1-3H3,(H,19,21,24)
• InChIKey: FLQVXNRYDFSZRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-{[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl}-2,6-dimethyl-3H-pyrimidin-4-one
• Synonyms: 5-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-2,6-dimethylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.22005
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.107283
• LogD (pH = 7.4): 1.1014322
• Log P: 1.1073902
• Molar Refractivity: 96.7649 cm^3
• Polarizability: 36.46996 Å^3
• Polar Surface Area: 90.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.29
• LOG S: -2.88
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 3