5-hydroxy-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]pyrazine-2-carboxamide

• ChemBase ID: 576971
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(ncc(nc1)O)C(=O)NCCN1Cc2c(CC1)cccc2
• Canonical SMILES: Oc1cnc(cn1)C(=O)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C16H18N4O2/c21-15-10-18-14(9-19-15)16(22)17-6-8-20-7-5-12-3-1-2-4-13(12)11-20/h1-4,9-10H,5-8,11H2,(H,17,22)(H,19,21)
• InChIKey: HVCZZRPGTAWEFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-hydroxypyrazine-2-carboxamide
• Synonyms: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-5-hydroxypyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.713412
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7615387
• LogD (pH = 7.4): 0.7996554
• Log P: 1.071966
• Molar Refractivity: 83.583 cm^3
• Polarizability: 31.513248 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.73
• LOG S: -2.0
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4