N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase ID: 727099
• Molecular Formular: C20H18N6O
• Molecular Mass: 358.39652
• Monoisotopic Mass: 358.15420923
• SMILES: n1c(noc1CCNc1nc(c2cnccc2)ccn1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1noc(n1)CCNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C20H18N6O/c1-2-5-15(6-3-1)13-18-25-19(27-26-18)9-12-23-20-22-11-8-17(24-20)16-7-4-10-21-14-16/h1-8,10-11,14H,9,12-13H2,(H,22,23,24)
• InChIKey: QRVZKVHMKPDVKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• Synonyms: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(3-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.408277
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1881804
• LogD (pH = 7.4): 3.2147567
• Log P: 3.2151053
• Molar Refractivity: 104.0708 cm^3
• Polarizability: 39.392216 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.32
• LOG S: -4.53
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 7