5-chloro-4-[4-({imidazo[1,2-a]pyridin-2-ylmethyl}amino)piperidin-1-yl]-6-methylpyrimidin-2-amine

• ChemBase ID: 747570
• Molecular Formular: C18H22ClN7
• Molecular Mass: 371.86718
• Monoisotopic Mass: 371.16252142
• SMILES: c1(nc(nc(c1Cl)C)N)N1CCC(NCc2nc3n(c2)cccc3)CC1
• Canonical SMILES: Nc1nc(C)c(c(n1)N1CCC(CC1)NCc1nc2n(c1)cccc2)Cl
• InChI: InChI=1S/C18H22ClN7/c1-12-16(19)17(24-18(20)22-12)25-8-5-13(6-9-25)21-10-14-11-26-7-3-2-4-15(26)23-14/h2-4,7,11,13,21H,5-6,8-10H2,1H3,(H2,20,22,24)
• InChIKey: SAFRKJKIBPJKPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-[4-({imidazo[1,2-a]pyridin-2-ylmethyl}amino)piperidin-1-yl]-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-chloro-4-[4-({imidazo[1,2-a]pyridin-2-ylmethyl}amino)piperidin-1-yl]-6-methylpyrimidin-2-amine
• Synonyms: 5-chloro-4-{4-[(imidazo[1,2-a]pyridin-2-ylmethyl)amino]piperidin-1-yl}-6-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.950706
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7824118
• LogD (pH = 7.4): 0.10472188
• Log P: 1.5735185
• Molar Refractivity: 105.6323 cm^3
• Polarizability: 38.875683 Å^3
• Polar Surface Area: 84.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.69
• LOG S: -3.2
• Polar Surface Area: 84.37 Å^2
• Rotatable Bonds: 4