5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(1,2-oxazol-3-ylmethyl)pyridin-2-amine

• ChemBase ID: 628849
• Molecular Formular: C14H13N5O2
• Molecular Mass: 283.28532
• Monoisotopic Mass: 283.10692468
• SMILES: n1c(noc1c1cnc(NCc2nocc2)cc1)C1CC1
• Canonical SMILES: o1ccc(n1)CNc1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C14H13N5O2/c1-2-9(1)13-17-14(21-19-13)10-3-4-12(15-7-10)16-8-11-5-6-20-18-11/h3-7,9H,1-2,8H2,(H,15,16)
• InChIKey: WKVUHSIDKGYDSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(1,2-oxazol-3-ylmethyl)pyridin-2-amine
• IUPAC Traditional name: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(1,2-oxazol-3-ylmethyl)pyridin-2-amine
• Synonyms: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(3-isoxazolylmethyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.194902
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2597098
• LogD (pH = 7.4): 2.367975
• Log P: 2.3695557
• Molar Refractivity: 87.6821 cm^3
• Polarizability: 28.137907 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.89
• LOG S: -3.95
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 5