5-{[2-(2-aminoethyl)morpholin-4-yl]methyl}-N-ethylpyrimidin-2-amine

• ChemBase ID: 772463
• Molecular Formular: C13H23N5O
• Molecular Mass: 265.35462
• Monoisotopic Mass: 265.19026038
• SMILES: c1(ncc(CN2CC(OCC2)CCN)cn1)NCC
• Canonical SMILES: NCCC1OCCN(C1)Cc1cnc(nc1)NCC
• InChI: InChI=1S/C13H23N5O/c1-2-15-13-16-7-11(8-17-13)9-18-5-6-19-12(10-18)3-4-14/h7-8,12H,2-6,9-10,14H2,1H3,(H,15,16,17)
• InChIKey: QDPGMNOKBHWXIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(2-aminoethyl)morpholin-4-yl]methyl}-N-ethylpyrimidin-2-amine
• IUPAC Traditional name: 5-{[2-(2-aminoethyl)morpholin-4-yl]methyl}-N-ethylpyrimidin-2-amine
• Synonyms: 5-{[2-(2-aminoethyl)morpholin-4-yl]methyl}-N-ethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.007
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.3347425
• LogD (pH = 7.4): -2.9879475
• Log P: -0.39625314
• Molar Refractivity: 77.7133 cm^3
• Polarizability: 29.26615 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.75
• LOG S: 0.51
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 6