2-(4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}phenoxy)pyrimidine

• ChemBase ID: 473341
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: n1nn(cc1c1ccc(Oc2ncccn2)cc1)CCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCn1nnc(c1)c1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C19H22N6O/c1-24-12-2-4-16(24)9-13-25-14-18(22-23-25)15-5-7-17(8-6-15)26-19-20-10-3-11-21-19/h3,5-8,10-11,14,16H,2,4,9,12-13H2,1H3
• InChIKey: NNAOYQDFQUOEMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}phenoxy)pyrimidine
• IUPAC Traditional name: 2-(4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,2,3-triazol-4-yl}phenoxy)pyrimidine
• Synonyms: 2-(4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}phenoxy)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.583861
• LogD (pH = 7.4): 0.4873294
• Log P: 2.8530374
• Molar Refractivity: 111.0294 cm^3
• Polarizability: 39.36862 Å^3
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.87
• LOG S: -2.34
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 6