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

• ChemBase ID: 761582
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: n1(c(nc2c1ncc(C(=O)NCCN1c3c(CC1)cccc3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C19H22N6O/c1-2-25-17-15(23-19(25)20)11-14(12-22-17)18(26)21-8-10-24-9-7-13-5-3-4-6-16(13)24/h3-6,11-12H,2,7-10H2,1H3,(H2,20,23)(H,21,26)
• InChIKey: GHYDCGGGDHRCLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.77
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 1.16

JChem

• Molar Refractivity: 102.3855 cm^3
• Polarizability: 37.955837 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.356056
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8260896
• LogD (pH = 7.4): 1.8685092
• Log P: 1.8690712