6-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyrimidin-4-amine

• ChemBase ID: 630066
• Molecular Formular: C16H23N7
• Molecular Mass: 313.40072
• Monoisotopic Mass: 313.20149377
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(c1cc(ncn1)N)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)c1ncnc(c1)N)nc[nH]2
• InChI: InChI=1S/C16H23N7/c1-2-23-6-3-12-15(21-10-18-12)16(23)4-7-22(8-5-16)14-9-13(17)19-11-20-14/h9-11H,2-8H2,1H3,(H,18,21)(H2,17,19,20)
• InChIKey: GKNIMRWJTIMWGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyrimidin-4-amine
• IUPAC Traditional name: 6-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyrimidin-4-amine
• Synonyms: 6-(5-ethyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955417
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.858113
• LogD (pH = 7.4): -0.14745924
• Log P: 0.5481928
• Molar Refractivity: 93.0605 cm^3
• Polarizability: 33.784943 Å^3
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.73
• LOG S: -1.1
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 2