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

• ChemBase ID: 821087
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCC(c3n[nH]cc3)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCC(CC1)c1n[nH]cc1
• InChI: InChI=1S/C17H21N7O/c1-2-24-15-14(21-17(24)18)9-12(10-19-15)16(25)23-7-4-11(5-8-23)13-3-6-20-22-13/h3,6,9-11H,2,4-5,7-8H2,1H3,(H2,18,21)(H,20,22)
• InChIKey: LSEDPAJOWRSWGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.357473
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.81265277
• LogD (pH = 7.4): 0.84788084
• Log P: 0.84835047
• Molar Refractivity: 95.5301 cm^3
• Polarizability: 35.559395 Å^3
• Polar Surface Area: 105.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.3
• LOG S: -2.26
• Polar Surface Area: 105.72 Å^2
• Rotatable Bonds: 3