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

• ChemBase ID: 614715
• Molecular Formular: C19H21N3OS
• Molecular Mass: 339.45454
• Monoisotopic Mass: 339.14053331
• SMILES: c1(N2C[C@@H]([C@@](CC2)(O)C)Cc2ccccc2)c2sccc2ncn1
• Canonical SMILES: C[C@@]1(O)CCN(C[C@@H]1Cc1ccccc1)c1ncnc2c1scc2
• InChI: InChI=1S/C19H21N3OS/c1-19(23)8-9-22(12-15(19)11-14-5-3-2-4-6-14)18-17-16(7-10-24-17)20-13-21-18/h2-7,10,13,15,23H,8-9,11-12H2,1H3/t15-,19+/m0/s1
• InChIKey: ADWZLVRZGWZGTH-HNAYVOBHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 4.43
• LOG S: -5.46

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.696606
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6630514
• LogD (pH = 7.4): 3.6703506
• Log P: 3.6704445
• Molar Refractivity: 97.9074 cm^3
• Polarizability: 38.154594 Å^3
• Polar Surface Area: 49.25 Å^2