1'-[4-methyl-6-(2-methylpropyl)pyrimidin-2-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,3'-pyrrolidine]

• ChemBase ID: 849914
• Molecular Formular: C18H26N6
• Molecular Mass: 326.43924
• Monoisotopic Mass: 326.22189486
• SMILES: c1(N2CC3(c4nc[nH]c4CCN3)CC2)nc(cc(n1)C)CC(C)C
• Canonical SMILES: CC(Cc1cc(C)nc(n1)N1CCC2(C1)NCCc1c2nc[nH]1)C
• InChI: InChI=1S/C18H26N6/c1-12(2)8-14-9-13(3)22-17(23-14)24-7-5-18(10-24)16-15(4-6-21-18)19-11-20-16/h9,11-12,21H,4-8,10H2,1-3H3,(H,19,20)
• InChIKey: LRZPAGSANHJEGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[4-methyl-6-(2-methylpropyl)pyrimidin-2-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,3'-pyrrolidine]
• IUPAC Traditional name: 1'-[4-methyl-6-(2-methylpropyl)pyrimidin-2-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,3'-pyrrolidine]
• Synonyms: 1'-(4-isobutyl-6-methylpyrimidin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,3'-pyrrolidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.944531
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.18326926
• LogD (pH = 7.4): 1.3065114
• Log P: 1.762038
• Molar Refractivity: 95.7299 cm^3
• Polarizability: 36.173725 Å^3
• Polar Surface Area: 69.73 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: 1.51
• LOG S: -1.86
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 3