5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(pyrrolidin-3-yl)pyridin-2-amine

• ChemBase ID: 346243
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(NC2CCNC2)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)NC1CNCC1
• InChI: InChI=1S/C19H21N5O3/c1-25-15-5-3-4-14(17(15)26-2)18-23-19(27-24-18)12-6-7-16(21-10-12)22-13-8-9-20-11-13/h3-7,10,13,20H,8-9,11H2,1-2H3,(H,21,22)
• InChIKey: RKLQYSPHDFQQAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.441372
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.0464947
• LogD (pH = 7.4): -0.49448714
• Log P: 2.310523
• Molar Refractivity: 123.7546 cm^3
• Polarizability: 39.444714 Å^3
• Polar Surface Area: 94.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.19
• LOG S: -3.6
• Polar Surface Area: 94.33 Å^2
• Rotatable Bonds: 6