2-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-3-carboxamide

• ChemBase ID: 630430
• Molecular Formular: C15H15N3O
• Molecular Mass: 253.2991
• Monoisotopic Mass: 253.12151212
• SMILES: c1(c(c2c3c(CNCC3)ccc2)nccc1)C(=O)N
• Canonical SMILES: NC(=O)c1cccnc1c1cccc2c1CCNC2
• InChI: InChI=1S/C15H15N3O/c16-15(19)13-5-2-7-18-14(13)12-4-1-3-10-9-17-8-6-11(10)12/h1-5,7,17H,6,8-9H2,(H2,16,19)
• InChIKey: MBGQASHWWFQLIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-3-carboxamide
• Synonyms: 2-(1,2,3,4-tetrahydroisoquinolin-5-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.188818
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9130951
• LogD (pH = 7.4): -0.70952857
• Log P: 1.2375267
• Molar Refractivity: 74.3013 cm^3
• Polarizability: 29.479713 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.68
• LOG S: -1.63
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2