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

• ChemBase ID: 468380
• Molecular Formular: C22H29ClN6O2
• Molecular Mass: 444.95766
• Monoisotopic Mass: 444.20405188
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(Cc1cn(nc1)C)CC)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N1C[C@H](C)O[C@@H](C1)C)Cc1cnn(c1)C
• InChI: InChI=1S/C22H29ClN6O2/c1-5-27(12-17-8-24-26(4)11-17)14-19-21(25-20-7-6-18(23)13-29(19)20)22(30)28-9-15(2)31-16(3)10-28/h6-8,11,13,15-16H,5,9-10,12,14H2,1-4H3/t15-,16+
• InChIKey: CUUMDVMSZHNTIF-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)(ethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC Traditional name: ({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)(ethyl)[(1-methylpyrazol-4-yl)methyl]amine
• Synonyms: N-[(6-chloro-2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[1,2-a]pyridin-3-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.49072608
• LogD (pH = 7.4): 1.8772552
• Log P: 2.0326254
• Molar Refractivity: 133.8379 cm^3
• Polarizability: 46.099213 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: 2.18
• LOG S: -3.54
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 5