2-amino-3-ethyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase ID: 720308
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: n1(c(nc2c1ncc(C(=O)NCCN(CCc1ccccc1)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCN(CCc1ccccc1)C
• InChI: InChI=1S/C20H26N6O/c1-3-26-18-17(24-20(26)21)13-16(14-23-18)19(27)22-10-12-25(2)11-9-15-7-5-4-6-8-15/h4-8,13-14H,3,9-12H2,1-2H3,(H2,21,24)(H,22,27)
• InChIKey: QCPZQGALMLSYON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-ethyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: 2-amino-3-ethyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}imidazo[4,5-b]pyridine-6-carboxamide
• Synonyms: 2-amino-3-ethyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3562565
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9494717
• LogD (pH = 7.4): 0.8390602
• Log P: 1.9511969
• Molar Refractivity: 107.945 cm^3
• Polarizability: 40.91386 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.35
• LOG S: -3.39
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 8