2-(4-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}piperazin-1-yl)-N-(propan-2-yl)acetamide

• ChemBase ID: 464972
• Molecular Formular: C18H27N7O2
• Molecular Mass: 373.45268
• Monoisotopic Mass: 373.22262314
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCN(CC(=O)NC(C)C)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCN(CC1)CC(=O)NC(C)C
• InChI: InChI=1S/C18H27N7O2/c1-4-25-16-14(22-18(25)19)9-13(10-20-16)17(27)24-7-5-23(6-8-24)11-15(26)21-12(2)3/h9-10,12H,4-8,11H2,1-3H3,(H2,19,22)(H,21,26)
• InChIKey: AVFIJUBYTQXEEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}piperazin-1-yl)-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-(4-{2-amino-3-ethylimidazo[4,5-b]pyridine-6-carbonyl}piperazin-1-yl)-N-isopropylacetamide
• Synonyms: 2-{4-[(2-amino-3-ethyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]piperazin-1-yl}-N-isopropylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.201718
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6365608
• LogD (pH = 7.4): -0.3466967
• Log P: -0.34168655
• Molar Refractivity: 103.476 cm^3
• Polarizability: 39.268017 Å^3
• Polar Surface Area: 109.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.43
• LOG S: -2.37
• Polar Surface Area: 109.38 Å^2
• Rotatable Bonds: 5