1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}ethan-1-one

• ChemBase ID: 690941
• Molecular Formular: C18H27N7O2
• Molecular Mass: 373.45268
• Monoisotopic Mass: 373.22262314
• SMILES: n12c(nc(n2)CC(=O)N2CC3(N(CC2)C)CCN(CC3)C)nc(cc1O)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)Cc1nn2c(n1)nc(cc2O)C
• InChI: InChI=1S/C18H27N7O2/c1-13-10-16(27)25-17(19-13)20-14(21-25)11-15(26)24-9-8-23(3)18(12-24)4-6-22(2)7-5-18/h10,27H,4-9,11-12H2,1-3H3
• InChIKey: FEGRVWZXFCGDDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}ethanone
• Synonyms: 2-[2-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)-2-oxoethyl]-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.122147
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.7686617
• LogD (pH = 7.4): -1.436215
• Log P: -0.9039651
• Molar Refractivity: 113.4055 cm^3
• Polarizability: 38.828617 Å^3
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.89
• LOG S: -2.68
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 2