5-(pyrazin-2-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 552056
• Molecular Formular: C13H13N3
• Molecular Mass: 211.26242
• Monoisotopic Mass: 211.11094743
• SMILES: c12c(c3nccnc3)cccc1CNCC2
• Canonical SMILES: c1cnc(cn1)c1cccc2c1CCNC2
• InChI: InChI=1S/C13H13N3/c1-2-10-8-14-5-4-11(10)12(3-1)13-9-15-6-7-16-13/h1-3,6-7,9,14H,4-5,8H2
• InChIKey: SUNLNBWGJXETDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyrazin-2-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-(pyrazin-2-yl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 5-pyrazin-2-yl-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.980195
• LogD (pH = 7.4): -0.7787412
• Log P: 1.169214
• Molar Refractivity: 63.066 cm^3
• Polarizability: 25.794542 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.01
• LOG S: -0.6
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1