2-amino-3-ethyl-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase ID: 754659
• Molecular Formular: C16H16N8O
• Molecular Mass: 336.35124
• Monoisotopic Mass: 336.14470717
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1n3c(nn1)cccc3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1nnc2n1cccc2
• InChI: InChI=1S/C16H16N8O/c1-2-23-14-11(20-16(23)17)7-10(8-18-14)15(25)19-9-13-22-21-12-5-3-4-6-24(12)13/h3-8H,2,9H2,1H3,(H2,17,20)(H,19,25)
• InChIKey: BKILWIJJUDIZFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-ethyl-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: 2-amino-3-ethyl-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}imidazo[4,5-b]pyridine-6-carboxamide
• Synonyms: 2-amino-3-ethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.232908
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.4928571
• LogD (pH = 7.4): -0.45756096
• Log P: -0.45709044
• Molar Refractivity: 94.5925 cm^3
• Polarizability: 34.205658 Å^3
• Polar Surface Area: 116.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.06
• LOG S: -3.41
• Polar Surface Area: 116.02 Å^2
• Rotatable Bonds: 4