6-(azepane-1-carbonyl)-3-ethyl-3H-imidazo[4,5-b]pyridin-2-amine

• ChemBase ID: 853455
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCCCCC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCCCCC1
• InChI: InChI=1S/C15H21N5O/c1-2-20-13-12(18-15(20)16)9-11(10-17-13)14(21)19-7-5-3-4-6-8-19/h9-10H,2-8H2,1H3,(H2,16,18)
• InChIKey: NTFINNRVDDKNKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(azepane-1-carbonyl)-3-ethyl-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC Traditional name: 6-(azepane-1-carbonyl)-3-ethylimidazo[4,5-b]pyridin-2-amine
• Synonyms: 6-(azepan-1-ylcarbonyl)-3-ethyl-3H-imidazo[4,5-b]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4024224
• LogD (pH = 7.4): 1.4375606
• Log P: 1.4380289
• Molar Refractivity: 82.198 cm^3
• Polarizability: 30.986032 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.62
• LOG S: -2.56
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 2