5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-(pyrrolidin-3-yl)pyridin-2-amine

• ChemBase ID: 673595
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(NC2CCNC2)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)NC1CNCC1
• InChI: InChI=1S/C19H21N5O2/c1-25-16-5-2-13(3-6-16)10-18-23-19(26-24-18)14-4-7-17(21-11-14)22-15-8-9-20-12-15/h2-7,11,15,20H,8-10,12H2,1H3,(H,21,22)
• InChIKey: RDZHWWCRACONFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-(pyrrolidin-3-yl)pyridin-2-amine
• IUPAC Traditional name: 5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-(pyrrolidin-3-yl)pyridin-2-amine
• Synonyms: 5-[3-(4-methoxybenzyl)-1,2,4-oxadiazol-5-yl]-N-pyrrolidin-3-ylpyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.45381
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8876564
• LogD (pH = 7.4): -0.335831
• Log P: 2.4693851
• Molar Refractivity: 111.2266 cm^3
• Polarizability: 37.99172 Å^3
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.89
• LOG S: -3.22
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 6