N-(prop-2-yn-1-yl)-N-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}cyclohexanamine

• ChemBase ID: 387254
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(c(n2c(n1)cccc2)CN(C1CCCCC1)CC#C)C(=O)N1CCCC1
• Canonical SMILES: C#CCN(C1CCCCC1)Cc1c(nc2n1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H28N4O/c1-2-13-25(18-10-4-3-5-11-18)17-19-21(22(27)24-14-8-9-15-24)23-20-12-6-7-16-26(19)20/h1,6-7,12,16,18H,3-5,8-11,13-15,17H2
• InChIKey: CNAGXXOOFIBLNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-yn-1-yl)-N-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}cyclohexanamine
• IUPAC Traditional name: N-(prop-2-yn-1-yl)-N-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}cyclohexanamine
• Synonyms: N-2-propyn-1-yl-N-{[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}cyclohexanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.2712705
• LogD (pH = 7.4): 2.0355825
• Log P: 2.737941
• Molar Refractivity: 108.9918 cm^3
• Polarizability: 40.8772 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.11
• LOG S: -3.82
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 6