2-amino-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-ethyl-N-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase ID: 701973
• Molecular Formular: C18H25N7O
• Molecular Mass: 355.4374
• Monoisotopic Mass: 355.21205846
• SMILES: n1(c(nc2c1ncc(C(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C18H25N7O/c1-6-25-15-13(21-17(25)19)7-11(9-20-15)16(26)24(5)10-12-8-14(23-22-12)18(2,3)4/h7-9H,6,10H2,1-5H3,(H2,19,21)(H,22,23)
• InChIKey: XLWALEZRIHJYAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-ethyl-N-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: 2-amino-N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-3-ethyl-N-methylimidazo[4,5-b]pyridine-6-carboxamide
• Synonyms: 2-amino-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-ethyl-N-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.413275
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9864933
• LogD (pH = 7.4): 2.0221834
• Log P: 2.022659
• Molar Refractivity: 101.9264 cm^3
• Polarizability: 38.03812 Å^3
• Polar Surface Area: 105.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.62
• LOG S: -2.91
• Polar Surface Area: 105.72 Å^2
• Rotatable Bonds: 5