(3S,4R)-3-ethyl-4-methyl-1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-4-ol

• ChemBase ID: 753941
• Molecular Formular: C14H19N3OS
• Molecular Mass: 277.38516
• Monoisotopic Mass: 277.12488324
• SMILES: c1(N2C[C@@H]([C@@](CC2)(O)C)CC)c2c(ncn1)scc2
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)c1ncnc2c1ccs2
• InChI: InChI=1S/C14H19N3OS/c1-3-10-8-17(6-5-14(10,2)18)12-11-4-7-19-13(11)16-9-15-12/h4,7,9-10,18H,3,5-6,8H2,1-2H3/t10-,14+/m0/s1
• InChIKey: ARRIFLIHQLZUPW-IINYFYTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-ethyl-4-methyl-1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-ethyl-4-methyl-1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-4-ol
• Synonyms: (3S*,4R*)-3-ethyl-4-methyl-1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.506706
• LogD (pH = 7.4): 2.5181048
• Log P: 2.5182521
• Molar Refractivity: 78.137 cm^3
• Polarizability: 29.817207 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.5
• LOG S: -3.36
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2