methyl 5-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 846530
• Molecular Formular: C17H19N7O3
• Molecular Mass: 369.37786
• Monoisotopic Mass: 369.1549375
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc3c(n(c(n3)N)CC)nc2)C1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1CN(CC2)C(=O)c1cnc2c(c1)nc(n2CC)N
• InChI: InChI=1S/C17H19N7O3/c1-3-24-14-12(20-17(24)18)6-9(7-19-14)15(25)23-5-4-11-10(8-23)13(22-21-11)16(26)27-2/h6-7H,3-5,8H2,1-2H3,(H2,18,20)(H,21,22)
• InChIKey: JDWKCNPJOCWFTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-{2-amino-3-ethylimidazo[4,5-b]pyridine-6-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: methyl 5-[(2-amino-3-ethyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.564605
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.056631453
• LogD (pH = 7.4): 0.08890826
• Log P: 0.092266686
• Molar Refractivity: 98.7058 cm^3
• Polarizability: 36.378746 Å^3
• Polar Surface Area: 132.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.18
• LOG S: -2.92
• Polar Surface Area: 132.02 Å^2
• Rotatable Bonds: 4