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

• ChemBase ID: 743754
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c1(c(=O)[nH]c(nc1C)CC)Cc1n(nc(n1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)Cc1nc(nn1c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H19N5O3/c1-4-16-19-10(2)13(18(24)21-16)8-17-20-11(3)22-23(17)12-5-6-14-15(7-12)26-9-25-14/h5-7H,4,8-9H2,1-3H3,(H,19,21,24)
• InChIKey: RWOARWOYEVDPFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[1-(2H-1,3-benzodioxol-5-yl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-2-ethyl-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-{[2-(2H-1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]methyl}-2-ethyl-6-methyl-3H-pyrimidin-4-one
• Synonyms: 5-{[1-(1,3-benzodioxol-5-yl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-2-ethyl-6-methylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.1907215
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0090404
• LogD (pH = 7.4): 2.002782
• Log P: 2.0091527
• Molar Refractivity: 96.2013 cm^3
• Polarizability: 36.467754 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: 2.4
• LOG S: -3.83
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 4