N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1H-imidazole-5-carboxamide

• ChemBase ID: 732460
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: N1(c2c(CNC(=O)c3[nH]cnc3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1cnc[nH]1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H19N5O/c25-19(17-11-20-13-23-17)22-10-15-6-3-8-21-18(15)24-9-7-14-4-1-2-5-16(14)12-24/h1-6,8,11,13H,7,9-10,12H2,(H,20,23)(H,22,25)
• InChIKey: NCKKFFFNESPPOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1H-imidazole-5-carboxamide
• IUPAC Traditional name: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-3H-imidazole-4-carboxamide
• Synonyms: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-1H-imidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.484566
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.013044
• LogD (pH = 7.4): 1.7952645
• Log P: 1.822757
• Molar Refractivity: 97.9854 cm^3
• Polarizability: 35.963535 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.03
• LOG S: -4.81
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4