2-amino-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase ID: 585446
• Molecular Formular: C16H19N7O
• Molecular Mass: 325.36836
• Monoisotopic Mass: 325.16510826
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1n[nH]c3c1CCC3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H19N7O/c1-2-23-14-12(20-16(23)17)6-9(7-18-14)15(24)19-8-13-10-4-3-5-11(10)21-22-13/h6-7H,2-5,8H2,1H3,(H2,17,20)(H,19,24)(H,21,22)
• InChIKey: SLESIXUOJHLELX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: 2-amino-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-ethylimidazo[4,5-b]pyridine-6-carboxamide
• Synonyms: 2-amino-3-ethyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.147827
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.76556057
• LogD (pH = 7.4): 0.8008557
• Log P: 0.8013263
• Molar Refractivity: 91.2488 cm^3
• Polarizability: 33.568363 Å^3
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.51
• LOG S: -2.72
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 4