3-fluoro-N-(isoquinolin-5-ylmethyl)-N-methylpyridin-4-amine

• ChemBase ID: 621921
• Molecular Formular: C16H14FN3
• Molecular Mass: 267.3008632
• Monoisotopic Mass: 267.11717568
• SMILES: N(c1c(F)cncc1)(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(c1ccncc1F)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C16H14FN3/c1-20(16-6-8-19-10-15(16)17)11-13-4-2-3-12-9-18-7-5-14(12)13/h2-10H,11H2,1H3
• InChIKey: PFDXTORMPZMBRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-(isoquinolin-5-ylmethyl)-N-methylpyridin-4-amine
• IUPAC Traditional name: 3-fluoro-N-(isoquinolin-5-ylmethyl)-N-methylpyridin-4-amine
• Synonyms: 3-fluoro-N-(5-isoquinolinylmethyl)-N-methyl-4-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.718179
• LogD (pH = 7.4): 2.466922
• Log P: 2.5025966
• Molar Refractivity: 77.452 cm^3
• Polarizability: 30.106544 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.32
• LOG S: -3.98
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3