2-amino-3-ethyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase ID: 517215
• Molecular Formular: C16H20N8O
• Molecular Mass: 340.383
• Monoisotopic Mass: 340.1760073
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1n3c(nn1)CCCC3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C16H20N8O/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/h7-8H,2-6,9H2,1H3,(H2,17,20)(H,19,25)
• InChIKey: CPFVVOHVNUWZPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-ethyl-N-{5H,6H,7H,8H-[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-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}imidazo[4,5-b]pyridine-6-carboxamide
• Synonyms: 2-amino-3-ethyl-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.212353
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.37958592
• LogD (pH = 7.4): -0.34402555
• Log P: -0.34355164
• Molar Refractivity: 94.5026 cm^3
• Polarizability: 34.556995 Å^3
• Polar Surface Area: 116.54 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: -0.79
• LOG S: -2.55
• Polar Surface Area: 116.54 Å^2
• Rotatable Bonds: 4