5-(isoquinolin-5-yl)-3-methylpyridin-2-amine

• ChemBase ID: 460291
• Molecular Formular: C15H13N3
• Molecular Mass: 235.28382
• Monoisotopic Mass: 235.11094743
• SMILES: n1c(c(cc(c2c3c(cncc3)ccc2)c1)C)N
• Canonical SMILES: Nc1ncc(cc1C)c1cccc2c1ccnc2
• InChI: InChI=1S/C15H13N3/c1-10-7-12(9-18-15(10)16)13-4-2-3-11-8-17-6-5-14(11)13/h2-9H,1H3,(H2,16,18)
• InChIKey: NTVAQXBQDDKCIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(isoquinolin-5-yl)-3-methylpyridin-2-amine
• IUPAC Traditional name: 5-(isoquinolin-5-yl)-3-methylpyridin-2-amine
• Synonyms: 5-isoquinolin-5-yl-3-methylpyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.293699
• LogD (pH = 7.4): 2.3675742
• Log P: 2.453556
• Molar Refractivity: 73.3857 cm^3
• Polarizability: 30.057812 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.33
• LOG S: -2.91
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1