2-amino-N-(cyclohex-1-en-1-ylmethyl)-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase ID: 663380
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: n1(c(nc2c1ncc(C(=O)NCC1=CCCCC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCC1=CCCCC1
• InChI: InChI=1S/C16H21N5O/c1-2-21-14-13(20-16(21)17)8-12(10-18-14)15(22)19-9-11-6-4-3-5-7-11/h6,8,10H,2-5,7,9H2,1H3,(H2,17,20)(H,19,22)
• InChIKey: XDDKKLIIWHVFBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(cyclohex-1-en-1-ylmethyl)-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: 2-amino-N-(cyclohex-1-en-1-ylmethyl)-3-ethylimidazo[4,5-b]pyridine-6-carboxamide
• Synonyms: 2-amino-N-(cyclohex-1-en-1-ylmethyl)-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.378241
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6704203
• LogD (pH = 7.4): 1.7056065
• Log P: 1.7060755
• Molar Refractivity: 87.0763 cm^3
• Polarizability: 32.58269 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.68
• LOG S: -3.75
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4