4-ethyl-6-[4-({imidazo[1,2-a]pyridin-3-ylmethyl}amino)piperidin-1-yl]-N,N-dimethylpyrimidin-2-amine

• ChemBase ID: 411509
• Molecular Formular: C21H29N7
• Molecular Mass: 379.50186
• Monoisotopic Mass: 379.24844396
• SMILES: n1c(nc(cc1N1CCC(NCc2n3c(nc2)cccc3)CC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCC(CC1)NCc1cnc2n1cccc2
• InChI: InChI=1S/C21H29N7/c1-4-16-13-20(25-21(24-16)26(2)3)27-11-8-17(9-12-27)22-14-18-15-23-19-7-5-6-10-28(18)19/h5-7,10,13,15,17,22H,4,8-9,11-12,14H2,1-3H3
• InChIKey: VHQSEQLEBHSVFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-6-[4-({imidazo[1,2-a]pyridin-3-ylmethyl}amino)piperidin-1-yl]-N,N-dimethylpyrimidin-2-amine
• IUPAC Traditional name: 4-ethyl-6-[4-({imidazo[1,2-a]pyridin-3-ylmethyl}amino)piperidin-1-yl]-N,N-dimethylpyrimidin-2-amine
• Synonyms: 4-ethyl-6-{4-[(imidazo[1,2-a]pyridin-3-ylmethyl)amino]piperidin-1-yl}-N,N-dimethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5706894
• LogD (pH = 7.4): 0.43337253
• Log P: 2.4455087
• Molar Refractivity: 115.5823 cm^3
• Polarizability: 42.49688 Å^3
• Polar Surface Area: 61.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.33
• LOG S: -3.8
• Polar Surface Area: 61.59 Å^2
• Rotatable Bonds: 6