5-[1-(2,3-dihydro-1H-inden-4-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 732895
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: c1(n(nc(n1)C)c1c2c(ccc1)CCC2)c1c(=O)[nH]c(=O)n(c1)C
• Canonical SMILES: Cc1nn(c(n1)c1cn(C)c(=O)[nH]c1=O)c1cccc2c1CCC2
• InChI: InChI=1S/C17H17N5O2/c1-10-18-15(13-9-21(2)17(24)19-16(13)23)22(20-10)14-8-4-6-11-5-3-7-12(11)14/h4,6,8-9H,3,5,7H2,1-2H3,(H,19,23,24)
• InChIKey: BPKBRFPNSCSHRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2,3-dihydro-1H-inden-4-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[2-(2,3-dihydro-1H-inden-4-yl)-5-methyl-1,2,4-triazol-3-yl]-1-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 5-[1-(2,3-dihydro-1H-inden-4-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-1-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.528604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6436145
• LogD (pH = 7.4): 2.6404653
• Log P: 2.6436553
• Molar Refractivity: 89.8367 cm^3
• Polarizability: 33.664764 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -3.15
• Polar Surface Area: 85.57 Å^2
• Rotatable Bonds: 2