5-{[1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 533927
• Molecular Formular: C16H15N5O4
• Molecular Mass: 341.3214
• Monoisotopic Mass: 341.11240399
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)Cc1n(ncn1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1Cc1ncnn1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H15N5O4/c1-9-11(15(22)20-16(23)19-9)5-14-17-7-18-21(14)6-10-2-3-12-13(4-10)25-8-24-12/h2-4,7H,5-6,8H2,1H3,(H2,19,20,22,23)
• InChIKey: UKWIHVWWCWLCBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]methyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{[1-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-6-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.95455
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.27527526
• LogD (pH = 7.4): 0.2741657
• Log P: 0.27536237
• Molar Refractivity: 98.7239 cm^3
• Polarizability: 32.68522 Å^3
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.27
• LOG S: -2.77
• Polar Surface Area: 114.89 Å^2
• Rotatable Bonds: 4