2-amino-3-ethyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase ID: 505673
• Molecular Formular: C16H16N8O
• Molecular Mass: 336.35124
• Monoisotopic Mass: 336.14470717
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1c3n(nc1)cccn3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1cnn2c1nccc2
• InChI: InChI=1S/C16H16N8O/c1-2-23-14-12(22-16(23)17)6-10(7-19-14)15(25)20-8-11-9-21-24-5-3-4-18-13(11)24/h3-7,9H,2,8H2,1H3,(H2,17,22)(H,20,25)
• InChIKey: VLHQQGWJJQWKRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-ethyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: 2-amino-3-ethyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}imidazo[4,5-b]pyridine-6-carboxamide
• Synonyms: 2-amino-3-ethyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.141222
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.28794459
• LogD (pH = 7.4): 0.3231486
• Log P: 0.323618
• Molar Refractivity: 102.8865 cm^3
• Polarizability: 34.185368 Å^3
• Polar Surface Area: 116.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.61
• LOG S: -3.23
• Polar Surface Area: 116.02 Å^2
• Rotatable Bonds: 4