5-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}-N-propylpyrimidin-2-amine

• ChemBase ID: 743020
• Molecular Formular: C13H19N5O
• Molecular Mass: 261.32286
• Monoisotopic Mass: 261.15896025
• SMILES: c1(ncc(CN(Cc2nocc2)C)cn1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN(Cc1ccon1)C
• InChI: InChI=1S/C13H19N5O/c1-3-5-14-13-15-7-11(8-16-13)9-18(2)10-12-4-6-19-17-12/h4,6-8H,3,5,9-10H2,1-2H3,(H,14,15,16)
• InChIKey: YMTKPMOMDYDYDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}-N-propylpyrimidin-2-amine
• IUPAC Traditional name: 5-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}-N-propylpyrimidin-2-amine
• Synonyms: 5-{[(isoxazol-3-ylmethyl)(methyl)amino]methyl}-N-propylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.871958
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.57674414
• LogD (pH = 7.4): 1.1757263
• Log P: 1.1925172
• Molar Refractivity: 76.2098 cm^3
• Polarizability: 27.833176 Å^3
• Polar Surface Area: 67.08 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 0.77
• LOG S: -0.76
• Polar Surface Area: 67.08 Å^2