5-{[ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl})amino]methyl}-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 865482
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(ncc(CN(Cc2c(OCC=C)cccc2)CC)cn1)NC(C)C
• Canonical SMILES: C=CCOc1ccccc1CN(Cc1cnc(nc1)NC(C)C)CC
• InChI: InChI=1S/C20H28N4O/c1-5-11-25-19-10-8-7-9-18(19)15-24(6-2)14-17-12-21-20(22-13-17)23-16(3)4/h5,7-10,12-13,16H,1,6,11,14-15H2,2-4H3,(H,21,22,23)
• InChIKey: FIWOKEDPZZENMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl})amino]methyl}-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 5-{[ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl})amino]methyl}-N-isopropylpyrimidin-2-amine
• Synonyms: 5-{[[2-(allyloxy)benzyl](ethyl)amino]methyl}-N-isopropylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.503514
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6932266
• LogD (pH = 7.4): 3.2787745
• Log P: 3.570939
• Molar Refractivity: 105.5593 cm^3
• Polarizability: 39.658497 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.16
• LOG S: -4.23
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 10