(4S)-3,3,4-trimethyl-1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}piperidin-4-ol

• ChemBase ID: 577653
• Molecular Formular: C14H21N5O
• Molecular Mass: 275.34944
• Monoisotopic Mass: 275.17461032
• SMILES: n1c2n(nc1CN1CC([C@](CC1)(O)C)(C)C)cccn2
• Canonical SMILES: C[C@]1(O)CCN(CC1(C)C)Cc1nn2c(n1)nccc2
• InChI: InChI=1S/C14H21N5O/c1-13(2)10-18(8-5-14(13,3)20)9-11-16-12-15-6-4-7-19(12)17-11/h4,6-7,20H,5,8-10H2,1-3H3/t14-/m0/s1
• InChIKey: OQGSKQWVFLIVCP-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-3,3,4-trimethyl-1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}piperidin-4-ol
• IUPAC Traditional name: (4S)-3,3,4-trimethyl-1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}piperidin-4-ol
• Synonyms: (4S*)-3,3,4-trimethyl-1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.505543
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5054818
• LogD (pH = 7.4): 1.2768902
• Log P: 1.3049867
• Molar Refractivity: 88.7801 cm^3
• Polarizability: 29.514046 Å^3
• Polar Surface Area: 66.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.55
• LOG S: -0.67
• Polar Surface Area: 66.55 Å^2
• Rotatable Bonds: 2