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

• ChemBase ID: 391122
• Molecular Formular: C19H19N7O
• Molecular Mass: 361.40046
• Monoisotopic Mass: 361.16510826
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NCCc1nc(no1)Cc1ccccc1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H19N7O/c1-26-13-15(12-22-26)16-7-9-20-19(23-16)21-10-8-18-24-17(25-27-18)11-14-5-3-2-4-6-14/h2-7,9,12-13H,8,10-11H2,1H3,(H,20,21,23)
• InChIKey: CFSNKCRKOPQSED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.36935
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7891626
• LogD (pH = 7.4): 2.7915685
• Log P: 2.7915993
• Molar Refractivity: 115.1311 cm^3
• Polarizability: 38.863453 Å^3
• Polar Surface Area: 94.55 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: 1.97
• LOG S: -3.52
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 7