N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase ID: 383639
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c12C(C(=O)NCCN3c4c(CC3)cccc4)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C17H21N5O/c23-17(16-15-13(5-7-18-16)20-11-21-15)19-8-10-22-9-6-12-3-1-2-4-14(12)22/h1-4,11,16,18H,5-10H2,(H,19,23)(H,20,21)
• InChIKey: XQVZPHCJJSDTRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydroindol-1-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.887216
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.660273
• LogD (pH = 7.4): 0.4864094
• Log P: 0.5864894
• Molar Refractivity: 89.5623 cm^3
• Polarizability: 33.727486 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.5
• LOG S: -2.35
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 4