5-{[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 547020
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C16H23N5O2/c1-11-8-20(6-5-16(11,23)12-3-2-4-12)9-13-7-14(22)21-15(19-13)17-10-18-21/h7,10-12,23H,2-6,8-9H2,1H3,(H,17,18,19)/t11-,16+/m1/s1
• InChIKey: GBSKOZUSZHWXHH-BZNIZROVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 5-{[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 5-{[(3R*,4R*)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.421456
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.342272
• LogD (pH = 7.4): 0.3578706
• Log P: 0.82421297
• Molar Refractivity: 89.8839 cm^3
• Polarizability: 32.979076 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.15
• LOG S: -1.49
• Polar Surface Area: 86.52 Å^2
• Rotatable Bonds: 3