N-[2-(5-hydroxypyrazine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide

• ChemBase ID: 682718
• Molecular Formular: C19H20N4O4
• Molecular Mass: 368.3865
• Monoisotopic Mass: 368.14845514
• SMILES: N1(C(=O)c2ncc(nc2)O)Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C19H20N4O4/c24-17-10-20-15(9-21-17)19(26)23-6-5-12-3-4-14(8-13(12)11-23)22-18(25)16-2-1-7-27-16/h3-4,8-10,16H,1-2,5-7,11H2,(H,21,24)(H,22,25)
• InChIKey: YQWLEJJJOBFGBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-hydroxypyrazine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide
• IUPAC Traditional name: N-[2-(5-hydroxypyrazine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
• Synonyms: N-{2-[(5-hydroxypyrazin-2-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}tetrahydrofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.691657
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9583126
• LogD (pH = 7.4): 0.95615953
• Log P: 0.9583401
• Molar Refractivity: 99.0633 cm^3
• Polarizability: 36.806107 Å^3
• Polar Surface Area: 104.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.05
• LOG S: -2.3
• Polar Surface Area: 104.65 Å^2
• Rotatable Bonds: 3