5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(pyrrolidin-3-yl)pyridin-2-amine

• ChemBase ID: 744482
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(NC2CCNC2)cc1
• Canonical SMILES: C1NCC(C1)Nc1ccc(cn1)c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H19N5O/c1-2-4-13(5-3-1)10-17-22-18(24-23-17)14-6-7-16(20-11-14)21-15-8-9-19-12-15/h1-7,11,15,19H,8-10,12H2,(H,20,21)
• InChIKey: YYNJSUGXJRWHIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.45381
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.69157225
• LogD (pH = 7.4): -0.13974681
• Log P: 2.6654692
• Molar Refractivity: 104.7634 cm^3
• Polarizability: 35.474518 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.97
• LOG S: -3.07
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5