N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine

• ChemBase ID: 459911
• Molecular Formular: C19H18N6O
• Molecular Mass: 346.38582
• Monoisotopic Mass: 346.15420923
• SMILES: n1c(noc1c1cnc(NCCc2nc3c([nH]2)cccc3)cc1)C1CC1
• Canonical SMILES: C(Cc1nc2c([nH]1)cccc2)Nc1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C19H18N6O/c1-2-4-15-14(3-1)22-17(23-15)9-10-20-16-8-7-13(11-21-16)19-24-18(25-26-19)12-5-6-12/h1-4,7-8,11-12H,5-6,9-10H2,(H,20,21)(H,22,23)
• InChIKey: AHJGFMMECFKQNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.435174
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6940787
• LogD (pH = 7.4): 3.4104705
• Log P: 3.4308884
• Molar Refractivity: 109.6992 cm^3
• Polarizability: 38.18683 Å^3
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.95
• LOG S: -4.25
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 6