{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase ID: 645745
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c1(nonc1C)OCCNCc1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCCOc1nonc1C
• InChI: InChI=1S/C17H19N5O2/c1-12-4-3-5-15(8-12)16-19-10-14(11-20-16)9-18-6-7-23-17-13(2)21-24-22-17/h3-5,8,10-11,18H,6-7,9H2,1-2H3
• InChIKey: KPHZGJZXBAXJNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC Traditional name: {2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• Synonyms: 2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.10291507
• LogD (pH = 7.4): 1.6440414
• Log P: 2.5940864
• Molar Refractivity: 102.2504 cm^3
• Polarizability: 34.77628 Å^3
• Polar Surface Area: 85.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.99
• LOG S: -3.12
• Polar Surface Area: 85.96 Å^2
• Rotatable Bonds: 7