4-(pyridin-2-yl)-N-[2-(quinolin-8-yloxy)ethyl]pyrimidin-2-amine

• ChemBase ID: 564583
• Molecular Formular: C20H17N5O
• Molecular Mass: 343.38188
• Monoisotopic Mass: 343.14331019
• SMILES: n1c(nccc1c1ncccc1)NCCOc1c2ncccc2ccc1
• Canonical SMILES: c1ccc(nc1)c1ccnc(n1)NCCOc1cccc2c1nccc2
• InChI: InChI=1S/C20H17N5O/c1-2-10-21-16(7-1)17-9-12-23-20(25-17)24-13-14-26-18-8-3-5-15-6-4-11-22-19(15)18/h1-12H,13-14H2,(H,23,24,25)
• InChIKey: JODSZNOLZDETRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yl)-N-[2-(quinolin-8-yloxy)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-(pyridin-2-yl)-N-[2-(quinolin-8-yloxy)ethyl]pyrimidin-2-amine
• Synonyms: 4-(2-pyridinyl)-N-[2-(8-quinolinyloxy)ethyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5428295
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2010067
• LogD (pH = 7.4): 3.2042165
• Log P: 3.2042575
• Molar Refractivity: 99.5709 cm^3
• Polarizability: 40.371178 Å^3
• Polar Surface Area: 72.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.25
• LOG S: -4.17
• Polar Surface Area: 72.82 Å^2
• Rotatable Bonds: 6