4-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-N,N,5,6-tetramethylpyrimidin-2-amine

• ChemBase ID: 735156
• Molecular Formular: C20H31N7
• Molecular Mass: 369.50704
• Monoisotopic Mass: 369.26409403
• SMILES: n1c(c(c(nc1N(C)C)C)C)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)c1nc(nc(c1C)C)N(C)C)nc[nH]2
• InChI: InChI=1S/C20H31N7/c1-6-27-10-7-16-17(22-13-21-16)20(27)8-11-26(12-9-20)18-14(2)15(3)23-19(24-18)25(4)5/h13H,6-12H2,1-5H3,(H,21,22)
• InChIKey: NTAFWIRHHWZZPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-N,N,5,6-tetramethylpyrimidin-2-amine
• IUPAC Traditional name: 4-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-N,N,5,6-tetramethylpyrimidin-2-amine
• Synonyms: 4-(5-ethyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-N,N,5,6-tetramethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955418
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4965676
• LogD (pH = 7.4): 1.3333843
• Log P: 2.2142828
• Molar Refractivity: 112.0539 cm^3
• Polarizability: 40.994236 Å^3
• Polar Surface Area: 64.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -3.42
• Polar Surface Area: 64.18 Å^2
• Rotatable Bonds: 3