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

• ChemBase ID: 858402
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(NC2CCCC2)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)NC1CCCC1
• InChI: InChI=1S/C20H22N4O3/c1-25-16-9-5-8-15(18(16)26-2)19-23-20(27-24-19)13-10-11-17(21-12-13)22-14-6-3-4-7-14/h5,8-12,14H,3-4,6-7H2,1-2H3,(H,21,22)
• InChIKey: WHQMRTXRHPHSCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.402784
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.9176867
• LogD (pH = 7.4): 4.0319524
• Log P: 4.0336337
• Molar Refractivity: 124.8768 cm^3
• Polarizability: 39.75739 Å^3
• Polar Surface Area: 82.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.51
• LOG S: -5.3
• Polar Surface Area: 82.3 Å^2
• Rotatable Bonds: 4