1-[(6-ethylpyrimidin-4-yl)amino]-3-(4-methylphenoxy)propan-2-ol

• ChemBase ID: 329219
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: n1c(cc(nc1)CC)NCC(COc1ccc(cc1)C)O
• Canonical SMILES: CCc1ncnc(c1)NCC(COc1ccc(cc1)C)O
• InChI: InChI=1S/C16H21N3O2/c1-3-13-8-16(19-11-18-13)17-9-14(20)10-21-15-6-4-12(2)5-7-15/h4-8,11,14,20H,3,9-10H2,1-2H3,(H,17,18,19)
• InChIKey: GBAKJIWZFAGHPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-ethylpyrimidin-4-yl)amino]-3-(4-methylphenoxy)propan-2-ol
• IUPAC Traditional name: 1-[(6-ethylpyrimidin-4-yl)amino]-3-(4-methylphenoxy)propan-2-ol
• Synonyms: 1-[(6-ethylpyrimidin-4-yl)amino]-3-(4-methylphenoxy)propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.071593
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9503484
• LogD (pH = 7.4): 2.462982
• Log P: 2.4760132
• Molar Refractivity: 84.0039 cm^3
• Polarizability: 31.457767 Å^3
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.13
• LOG S: -3.97
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 7