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

• ChemBase ID: 498053
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: n1c(onc1C(C)C)c1cnc(NCc2nc3c([nH]2)cccc3)cc1
• Canonical SMILES: CC(c1noc(n1)c1ccc(nc1)NCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H18N6O/c1-11(2)17-23-18(25-24-17)12-7-8-15(19-9-12)20-10-16-21-13-5-3-4-6-14(13)22-16/h3-9,11H,10H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: AJBHBZFSDNCMEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.476415
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.476964
• LogD (pH = 7.4): 3.7071059
• Log P: 3.7105424
• Molar Refractivity: 106.802 cm^3
• Polarizability: 37.15379 Å^3
• Polar Surface Area: 92.52 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 3.53
• LOG S: -4.65
• Polar Surface Area: 92.52 Å^2