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

• ChemBase ID: 518559
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: n1(c(nc2c1ncc(C(=O)N(C1CC1)Cc1cc3c([nH]cc3)cc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N(C1CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H22N6O/c1-2-26-19-18(25-21(26)22)10-15(11-24-19)20(28)27(16-4-5-16)12-13-3-6-17-14(9-13)7-8-23-17/h3,6-11,16,23H,2,4-5,12H2,1H3,(H2,22,25)
• InChIKey: SKZIEGAPNAJDOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.408274
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3963006
• LogD (pH = 7.4): 2.4314256
• Log P: 2.4318938
• Molar Refractivity: 108.3653 cm^3
• Polarizability: 42.09678 Å^3
• Polar Surface Area: 92.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.12
• LOG S: -4.91
• Polar Surface Area: 92.83 Å^2
• Rotatable Bonds: 5