methyl({2-[2-methyl-4-(pyrimidin-5-yl)phenoxy]ethyl})amine

• ChemBase ID: 538214
• Molecular Formular: C14H17N3O
• Molecular Mass: 243.30428
• Monoisotopic Mass: 243.13716218
• SMILES: c1(cc(c(cc1)OCCNC)C)c1cncnc1
• Canonical SMILES: CNCCOc1ccc(cc1C)c1cncnc1
• InChI: InChI=1S/C14H17N3O/c1-11-7-12(13-8-16-10-17-9-13)3-4-14(11)18-6-5-15-2/h3-4,7-10,15H,5-6H2,1-2H3
• InChIKey: FALLWRJBPQDCRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({2-[2-methyl-4-(pyrimidin-5-yl)phenoxy]ethyl})amine
• IUPAC Traditional name: methyl({2-[2-methyl-4-(pyrimidin-5-yl)phenoxy]ethyl})amine
• Synonyms: N-methyl-2-(2-methyl-4-pyrimidin-5-ylphenoxy)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4862124
• LogD (pH = 7.4): -0.39952463
• Log P: 1.6883075
• Molar Refractivity: 72.0873 cm^3
• Polarizability: 29.017565 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.63
• LOG S: -1.36
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 5