5-(3-methylbut-2-en-1-yl)-1'-(6-methylpyridine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 737607
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: C12(c3c([nH]cn3)CCN1CC=C(C)C)CCN(C(=O)c1nc(ccc1)C)CC2
• Canonical SMILES: CC(=CCN1CCc2c(C31CCN(CC3)C(=O)c1cccc(n1)C)nc[nH]2)C
• InChI: InChI=1S/C22H29N5O/c1-16(2)7-11-27-12-8-18-20(24-15-23-18)22(27)9-13-26(14-10-22)21(28)19-6-4-5-17(3)25-19/h4-7,15H,8-14H2,1-3H3,(H,23,24)
• InChIKey: HWXRJYSLXQQNCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methylbut-2-en-1-yl)-1'-(6-methylpyridine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-(3-methylbut-2-en-1-yl)-1'-(6-methylpyridine-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(3-methylbut-2-en-1-yl)-1'-[(6-methylpyridin-2-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955194
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.098805055
• LogD (pH = 7.4): 1.2843733
• Log P: 1.6056489
• Molar Refractivity: 111.9442 cm^3
• Polarizability: 42.285965 Å^3
• Polar Surface Area: 65.12 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: 1.82
• LOG S: -3.52
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3