3-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-3-methyl-1-(6-methylpyridin-3-yl)urea

• ChemBase ID: 702454
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: n1c(onc1CCN(C(=O)Nc1cnc(cc1)C)C)C1CC1
• Canonical SMILES: O=C(N(CCc1noc(n1)C1CC1)C)Nc1ccc(nc1)C
• InChI: InChI=1S/C15H19N5O2/c1-10-3-6-12(9-16-10)17-15(21)20(2)8-7-13-18-14(22-19-13)11-4-5-11/h3,6,9,11H,4-5,7-8H2,1-2H3,(H,17,21)
• InChIKey: BCMMKZHTYZXBCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-3-methyl-1-(6-methylpyridin-3-yl)urea
• IUPAC Traditional name: 3-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-3-methyl-1-(6-methylpyridin-3-yl)urea
• Synonyms: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-N'-(6-methylpyridin-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.343425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4964906
• LogD (pH = 7.4): 1.6000838
• Log P: 1.6015959
• Molar Refractivity: 83.1044 cm^3
• Polarizability: 30.36698 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.32
• LOG S: -2.98
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5