N-[(2-methoxyphenyl)methyl]-2-{methyl[1-(pyrimidin-4-yl)ethyl]amino}acetamide

• ChemBase ID: 637575
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: N(C(c1ncncc1)C)(CC(=O)NCc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CNC(=O)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C17H22N4O2/c1-13(15-8-9-18-12-20-15)21(2)11-17(22)19-10-14-6-4-5-7-16(14)23-3/h4-9,12-13H,10-11H2,1-3H3,(H,19,22)
• InChIKey: GKUSFPAKTZHFSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)methyl]-2-{methyl[1-(pyrimidin-4-yl)ethyl]amino}acetamide
• IUPAC Traditional name: N-[(2-methoxyphenyl)methyl]-2-{methyl[1-(pyrimidin-4-yl)ethyl]amino}acetamide
• Synonyms: N-(2-methoxybenzyl)-2-[methyl(1-pyrimidin-4-ylethyl)amino]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.856393
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.67445624
• LogD (pH = 7.4): 1.0937829
• Log P: 1.1028869
• Molar Refractivity: 89.116 cm^3
• Polarizability: 34.428196 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.83
• LOG S: -2.2
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7