5-methoxy-N-methyl-N-(quinolin-5-ylmethyl)pyrimidin-2-amine

• ChemBase ID: 825883
• Molecular Formular: C16H16N4O
• Molecular Mass: 280.32444
• Monoisotopic Mass: 280.13241115
• SMILES: c1(ncc(cn1)OC)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: COc1cnc(nc1)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C16H16N4O/c1-20(16-18-9-13(21-2)10-19-16)11-12-5-3-7-15-14(12)6-4-8-17-15/h3-10H,11H2,1-2H3
• InChIKey: QWCFCOAPZFAVJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-N-methyl-N-(quinolin-5-ylmethyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-methoxy-N-methyl-N-(quinolin-5-ylmethyl)pyrimidin-2-amine
• Synonyms: 5-methoxy-N-methyl-N-(5-quinolinylmethyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5425067
• LogD (pH = 7.4): 2.5607836
• Log P: 2.5610218
• Molar Refractivity: 82.094 cm^3
• Polarizability: 32.10139 Å^3
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.16
• LOG S: -3.94
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 4