3-ethyl-6-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carbonyl)-3H-imidazo[4,5-b]pyridin-2-amine

• ChemBase ID: 689198
• Molecular Formular: C20H22N8O
• Molecular Mass: 390.44168
• Monoisotopic Mass: 390.19165736
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCC(c3n4c(nn3)cccc4)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C20H22N8O/c1-2-27-18-15(23-20(27)21)11-14(12-22-18)19(29)26-9-6-13(7-10-26)17-25-24-16-5-3-4-8-28(16)17/h3-5,8,11-13H,2,6-7,9-10H2,1H3,(H2,21,23)
• InChIKey: FZPMEIVIEYVNEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-6-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carbonyl)-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC Traditional name: 3-ethyl-6-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carbonyl)imidazo[4,5-b]pyridin-2-amine
• Synonyms: 3-ethyl-6-[(4-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-yl)carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.32591593
• LogD (pH = 7.4): 0.36124218
• Log P: 0.361713
• Molar Refractivity: 111.7865 cm^3
• Polarizability: 40.829517 Å^3
• Polar Surface Area: 107.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.26
• LOG S: -4.5
• Polar Surface Area: 107.23 Å^2
• Rotatable Bonds: 3