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

• ChemBase ID: 400761
• Molecular Formular: C20H27N7O
• Molecular Mass: 381.47468
• Monoisotopic Mass: 381.22770852
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(c1cc(ncn1)N(C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)c1ncnc(c1)N(C)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C20H27N7O/c1-25(2)16-11-17(23-13-22-16)26-9-6-20(7-10-26)18-15(21-12-24-18)5-8-27(20)19(28)14-3-4-14/h11-14H,3-10H2,1-2H3,(H,21,24)
• InChIKey: APBZBFIXXFYZBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349973
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.688297
• LogD (pH = 7.4): 0.987202
• Log P: 1.1350452
• Molar Refractivity: 109.7105 cm^3
• Polarizability: 40.197952 Å^3
• Polar Surface Area: 81.25 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: 1.04
• LOG S: -2.87
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 3