2-ethyl-N-[(5-methylpyrazin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 351499
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: N1(C(C(=O)NCc2ncc(nc2)C)Cc2c(C1)cccc2)CC
• Canonical SMILES: CCN1Cc2ccccc2CC1C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C18H22N4O/c1-3-22-12-15-7-5-4-6-14(15)8-17(22)18(23)21-11-16-10-19-13(2)9-20-16/h4-7,9-10,17H,3,8,11-12H2,1-2H3,(H,21,23)
• InChIKey: PNOLTPHLUVSMDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-[(5-methylpyrazin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-ethyl-N-[(5-methylpyrazin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: 2-ethyl-N-[(5-methylpyrazin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.416416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.58817947
• LogD (pH = 7.4): 0.7748082
• Log P: 0.91998243
• Molar Refractivity: 89.5758 cm^3
• Polarizability: 34.78418 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -2.76
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4