4-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-N,N-dimethylpiperazine-1-carboxamide

• ChemBase ID: 559105
• Molecular Formular: C16H23N7O2
• Molecular Mass: 345.39952
• Monoisotopic Mass: 345.19132301
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCN(C(=O)N(C)C)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C16H23N7O2/c1-4-23-13-12(19-15(23)17)9-11(10-18-13)14(24)21-5-7-22(8-6-21)16(25)20(2)3/h9-10H,4-8H2,1-3H3,(H2,17,19)
• InChIKey: ZZJLZJYLPJVLBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.704689
• LogD (pH = 7.4): -0.66955376
• Log P: -0.6690854
• Molar Refractivity: 94.2464 cm^3
• Polarizability: 35.22099 Å^3
• Polar Surface Area: 100.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.19
• LOG S: -2.15
• Polar Surface Area: 100.59 Å^2
• Rotatable Bonds: 2