5-[3-cyclopropyl-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 841851
• Molecular Formular: C19H19N5S
• Molecular Mass: 349.45266
• Monoisotopic Mass: 349.13611663
• SMILES: n1(c(nc(n1)C1CC1)c1cnc(nc1)SC)C1Cc2c(C1)cccc2
• Canonical SMILES: CSc1ncc(cn1)c1nc(nn1C1Cc2c(C1)cccc2)C1CC1
• InChI: InChI=1S/C19H19N5S/c1-25-19-20-10-15(11-21-19)18-22-17(12-6-7-12)23-24(18)16-8-13-4-2-3-5-14(13)9-16/h2-5,10-12,16H,6-9H2,1H3
• InChIKey: URBNJLQLUWLVGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-cyclopropyl-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 5-[5-cyclopropyl-2-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazol-3-yl]-2-(methylsulfanyl)pyrimidine
• Synonyms: 5-[3-cyclopropyl-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]-2-(methylthio)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.355426
• LogD (pH = 7.4): 4.355451
• Log P: 4.3554516
• Molar Refractivity: 122.9773 cm^3
• Polarizability: 38.529144 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.46
• LOG S: -4.7
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4