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

• ChemBase ID: 723399
• Molecular Formular: C20H17N5O3
• Molecular Mass: 375.38068
• Monoisotopic Mass: 375.13313943
• SMILES: N1(C(=O)c2ncc(nc2)O)Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1
• InChI: InChI=1S/C20H17N5O3/c26-18-11-22-17(10-23-18)20(28)25-8-6-13-4-5-15(9-14(13)12-25)24-19(27)16-3-1-2-7-21-16/h1-5,7,9-11H,6,8,12H2,(H,23,26)(H,24,27)
• InChIKey: CLUBJNRMHCRYJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.691544
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5370287
• LogD (pH = 7.4): 1.5348791
• Log P: 1.5370603
• Molar Refractivity: 103.4652 cm^3
• Polarizability: 38.120964 Å^3
• Polar Surface Area: 108.31 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: -0.27
• LOG S: -3.02
• Polar Surface Area: 108.31 Å^2
• Rotatable Bonds: 3