2-methyl-6-({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)heptan-2-ol

• ChemBase ID: 523947
• Molecular Formular: C22H34N4O3
• Molecular Mass: 402.53036
• Monoisotopic Mass: 402.26309097
• SMILES: c1(nc2n(c1CNC(CCCC(O)(C)C)C)cccc2C)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCCC(O)(C)C)NCc1c(nc2n1cccc2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H34N4O3/c1-16-7-6-10-26-18(15-23-17(2)8-5-9-22(3,4)28)19(24-20(16)26)21(27)25-11-13-29-14-12-25/h6-7,10,17,23,28H,5,8-9,11-15H2,1-4H3
• InChIKey: JGJPOZRQXJWJNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)heptan-2-ol
• IUPAC Traditional name: 2-methyl-6-({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)heptan-2-ol
• Synonyms: 2-methyl-6-({[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)-2-heptanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.53074
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3788463
• LogD (pH = 7.4): 0.0902381
• Log P: 1.6621789
• Molar Refractivity: 115.5565 cm^3
• Polarizability: 43.94372 Å^3
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.19
• LOG S: -3.47
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 8