5-[1-(2,3-dihydro-1H-inden-2-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 459287
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(c2c(=O)[nH]c(nc2)C(C)C)n(nc(n1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: Cc1nn(c(n1)c1cnc([nH]c1=O)C(C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H21N5O/c1-11(2)17-20-10-16(19(25)22-17)18-21-12(3)23-24(18)15-8-13-6-4-5-7-14(13)9-15/h4-7,10-11,15H,8-9H2,1-3H3,(H,20,22,25)
• InChIKey: JFTCZBVCEPDSOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2,3-dihydro-1H-inden-2-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-[2-(2,3-dihydro-1H-inden-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-isopropyl-3H-pyrimidin-4-one
• Synonyms: 5-[1-(2,3-dihydro-1H-inden-2-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-isopropylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.007251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4725156
• LogD (pH = 7.4): 3.4629672
• Log P: 3.4726422
• Molar Refractivity: 107.5297 cm^3
• Polarizability: 36.099503 Å^3
• Polar Surface Area: 72.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -3.5
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3