N-methyl-3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine

• ChemBase ID: 434508
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: c1(nc(no1)CC1CCN(CC1)C)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1c1onc(n1)CC1CCN(CC1)C
• InChI: InChI=1S/C15H21N5O/c1-16-14-12(4-3-7-17-14)15-18-13(19-21-15)10-11-5-8-20(2)9-6-11/h3-4,7,11H,5-6,8-10H2,1-2H3,(H,16,17)
• InChIKey: NRQQPCZUNQSKQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine
• IUPAC Traditional name: N-methyl-3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine
• Synonyms: N-methyl-3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.408794
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4585006
• LogD (pH = 7.4): 0.45422065
• Log P: 1.9218937
• Molar Refractivity: 95.0519 cm^3
• Polarizability: 31.412569 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.22
• LOG S: -3.04
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 4