(1r,4r)-4-({[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}amino)cyclohexan-1-ol

• ChemBase ID: 641895
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c1(nc2n(c1CN[C@@H]1CC[C@H](CC1)O)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NCc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H32N4O2/c1-16-10-13-26-19(15-23-17-6-8-18(27)9-7-17)21(24-20(26)14-16)22(28)25-11-4-2-3-5-12-25/h10,13-14,17-18,23,27H,2-9,11-12,15H2,1H3/t17-,18-
• InChIKey: QXXDQCCLQRMWJT-IYARVYRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-({[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}amino)cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-({[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}amino)cyclohexan-1-ol
• Synonyms: trans-4-({[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}amino)cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.81245846
• LogD (pH = 7.4): 0.7610667
• Log P: 2.1426504
• Molar Refractivity: 112.0296 cm^3
• Polarizability: 42.51739 Å^3
• Polar Surface Area: 69.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.58
• LOG S: -4.15
• Polar Surface Area: 69.87 Å^2
• Rotatable Bonds: 4