6-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one

• ChemBase ID: 713857
• Molecular Formular: C16H19N7O2
• Molecular Mass: 341.36776
• Monoisotopic Mass: 341.16002288
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCc3c(=O)[nH][nH]c3CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCc2c(CC1)[nH][nH]c2=O
• InChI: InChI=1S/C16H19N7O2/c1-2-23-13-12(19-16(23)17)7-9(8-18-13)15(25)22-5-3-10-11(4-6-22)20-21-14(10)24/h7-8H,2-6H2,1H3,(H2,17,19)(H2,20,21,24)
• InChIKey: BABRVLNJSAXDDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• IUPAC Traditional name: 6-{2-amino-3-ethylimidazo[4,5-b]pyridine-6-carbonyl}-1H,2H,4H,5H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• Synonyms: 6-[(2-amino-3-ethyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.902927
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.0436255
• LogD (pH = 7.4): -1.0086075
• Log P: -1.0080181
• Molar Refractivity: 103.689 cm^3
• Polarizability: 34.2579 Å^3
• Polar Surface Area: 118.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.55
• LOG S: -2.04
• Polar Surface Area: 125.69 Å^2
• Rotatable Bonds: 2