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

• ChemBase ID: 706177
• Molecular Formular: C22H29ClN6O2
• Molecular Mass: 444.95766
• Monoisotopic Mass: 444.20405188
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(Cc1n(ccn1)CC)C)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCn1ccnc1CN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C22H29ClN6O2/c1-5-27-9-8-24-20(27)14-26(4)13-18-21(25-19-7-6-17(23)12-29(18)19)22(30)28-10-15(2)31-16(3)11-28/h6-9,12,15-16H,5,10-11,13-14H2,1-4H3/t15-,16+
• InChIKey: BPOGBHOASOGYFB-IYBDPMFKSA-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)[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine
• IUPAC Traditional name: ({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)[(1-ethylimidazol-2-yl)methyl]methylamine
• Synonyms: 1-(6-chloro-2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[1,2-a]pyridin-3-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0841289
• LogD (pH = 7.4): 1.7583467
• Log P: 1.7831379
• Molar Refractivity: 122.113 cm^3
• Polarizability: 46.106365 Å^3
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.91
• LOG S: -2.81
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 5