1-[(4-methyl-1H-imidazol-5-yl)methyl]-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane

• ChemBase ID: 704580
• Molecular Formular: C17H24N6
• Molecular Mass: 312.41266
• Monoisotopic Mass: 312.2062448
• SMILES: c1(c(nc[nH]1)C)CN1C2(CCN(c3ncccn3)CC2)CCC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCCC21CCN(CC2)c1ncccn1
• InChI: InChI=1S/C17H24N6/c1-14-15(21-13-20-14)12-23-9-2-4-17(23)5-10-22(11-6-17)16-18-7-3-8-19-16/h3,7-8,13H,2,4-6,9-12H2,1H3,(H,20,21)
• InChIKey: VLIZACIIKIOHEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 1-[(5-methyl-3H-imidazol-4-yl)methyl]-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane
• Synonyms: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-8-(2-pyrimidinyl)-1,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055235
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3764603
• LogD (pH = 7.4): -0.5649015
• Log P: 0.85031205
• Molar Refractivity: 92.015 cm^3
• Polarizability: 34.492603 Å^3
• Polar Surface Area: 60.94 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: 1.63
• LOG S: -1.86
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3