({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)[2-(4-methyl-1H-imidazol-2-yl)ethyl]amine

• ChemBase ID: 412370
• Molecular Formular: C21H27ClN6O2
• Molecular Mass: 430.93108
• Monoisotopic Mass: 430.18840181
• SMILES: c1(nc2n(c1CNCCc1nc(c[nH]1)C)cc(cc2)Cl)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1nc2n(c1CNCCc1[nH]cc(n1)C)cc(cc2)Cl
• InChI: InChI=1S/C21H27ClN6O2/c1-13-8-24-18(25-13)6-7-23-9-17-20(26-19-5-4-16(22)12-28(17)19)21(29)27-10-14(2)30-15(3)11-27/h4-5,8,12,14-15,23H,6-7,9-11H2,1-3H3,(H,24,25)/t14-,15+
• InChIKey: QZDWSBSFCVILCL-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)[2-(4-methyl-1H-imidazol-2-yl)ethyl]amine
• IUPAC Traditional name: ({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)[2-(4-methyl-1H-imidazol-2-yl)ethyl]amine
• Synonyms: N-[(6-chloro-2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[1,2-a]pyridin-3-yl)methyl]-2-(4-methyl-1H-imidazol-2-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0233555
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5230143
• LogD (pH = 7.4): 0.015361944
• Log P: 1.1879889
• Molar Refractivity: 116.4639 cm^3
• Polarizability: 44.202892 Å^3
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.27
• LOG S: -5.1
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 6