4-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-N-methylpyridin-2-amine

• ChemBase ID: 523698
• Molecular Formular: C21H26N6O2
• Molecular Mass: 394.47014
• Monoisotopic Mass: 394.2117241
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1cc(ncc1)NC)CC2
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C21H26N6O2/c1-22-17-12-15(4-8-23-17)19(28)26-10-6-21(7-11-26)18-16(24-13-25-18)5-9-27(21)20(29)14-2-3-14/h4,8,12-14H,2-3,5-7,9-11H2,1H3,(H,22,23)(H,24,25)
• InChIKey: GULXNJVMYPIZEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349971
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7426602
• LogD (pH = 7.4): -0.21224028
• Log P: -0.19889155
• Molar Refractivity: 110.7842 cm^3
• Polarizability: 40.962086 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.05
• LOG S: -3.34
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 3