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

• ChemBase ID: 459966
• Molecular Formular: C22H29ClN6O2
• Molecular Mass: 444.95766
• Monoisotopic Mass: 444.20405188
• SMILES: c1(nc2n(c1CNCCCn1c(ncc1)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(c1CNCCCn1ccnc1C)cc(cc2)Cl
• InChI: InChI=1S/C22H29ClN6O2/c1-15-12-28(13-16(2)31-15)22(30)21-19(29-14-18(23)5-6-20(29)26-21)11-24-7-4-9-27-10-8-25-17(27)3/h5-6,8,10,14-16,24H,4,7,9,11-13H2,1-3H3/t15-,16+
• InChIKey: NMYQWHTXORGRGE-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)[3-(2-methyl-1H-imidazol-1-yl)propyl]amine
• IUPAC Traditional name: ({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)[3-(2-methylimidazol-1-yl)propyl]amine
• Synonyms: N-[(6-chloro-2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[1,2-a]pyridin-3-yl)methyl]-3-(2-methyl-1H-imidazol-1-yl)-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7030416
• LogD (pH = 7.4): -0.3315746
• Log P: 1.2303878
• Molar Refractivity: 121.5252 cm^3
• Polarizability: 46.033478 Å^3
• Polar Surface Area: 76.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.81
• LOG S: -5.2
• Polar Surface Area: 76.69 Å^2
• Rotatable Bonds: 7