5-cyclopropanecarbonyl-1'-(1-methyl-1H-imidazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 380934
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1n(cnc1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1cncn1C)nc[nH]2)C1CC1
• InChI: InChI=1S/C19H24N6O2/c1-23-12-20-10-15(23)18(27)24-8-5-19(6-9-24)16-14(21-11-22-16)4-7-25(19)17(26)13-2-3-13/h10-13H,2-9H2,1H3,(H,21,22)
• InChIKey: PZRYIFNQPGPHFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropanecarbonyl-1'-(1-methyl-1H-imidazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclopropanecarbonyl-1'-(3-methylimidazole-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclopropylcarbonyl)-1'-[(1-methyl-1H-imidazol-5-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5886666
• LogD (pH = 7.4): -1.0371035
• Log P: -1.0232476
• Molar Refractivity: 100.1628 cm^3
• Polarizability: 37.483505 Å^3
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.97
• LOG S: -2.37
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 2