1-{5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl}-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase ID: 494089
• Molecular Formular: C12H18N6O
• Molecular Mass: 262.31092
• Monoisotopic Mass: 262.15420923
• SMILES: n1c(cc2n(c1N)cnn2)N1CC(C(C1)(O)C)(C)C
• Canonical SMILES: Nc1nc(cc2n1cnn2)N1CC(C(C1)(C)C)(C)O
• InChI: InChI=1S/C12H18N6O/c1-11(2)5-17(6-12(11,3)19)8-4-9-16-14-7-18(9)10(13)15-8/h4,7,19H,5-6H2,1-3H3,(H2,13,15)
• InChIKey: XZJWEZOGVLAIER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl}-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC Traditional name: 1-{5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl}-3,4,4-trimethylpyrrolidin-3-ol
• Synonyms: 1-(5-amino[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-3,4,4-trimethylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.16045
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4466184
• LogD (pH = 7.4): -0.41873926
• Log P: -0.33107927
• Molar Refractivity: 75.5208 cm^3
• Polarizability: 26.621334 Å^3
• Polar Surface Area: 92.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.89
• LOG S: -0.35
• Polar Surface Area: 92.57 Å^2
• Rotatable Bonds: 1