(3S,5R)-5-(cyclopropylcarbamoyl)-1-{thieno[2,3-d]pyrimidin-4-yl}piperidine-3-carboxylic acid

• ChemBase ID: 474842
• Molecular Formular: C16H18N4O3S
• Molecular Mass: 346.40412
• Monoisotopic Mass: 346.10996146
• SMILES: N1(c2c3c(ncn2)scc3)C[C@H](C(=O)NC2CC2)C[C@@H](C1)C(=O)O
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN(C1)c1ncnc2c1ccs2)C(=O)O)NC1CC1
• InChI: InChI=1S/C16H18N4O3S/c21-14(19-11-1-2-11)9-5-10(16(22)23)7-20(6-9)13-12-3-4-24-15(12)18-8-17-13/h3-4,8-11H,1-2,5-7H2,(H,19,21)(H,22,23)/t9-,10+/m1/s1
• InChIKey: DQQYXTRTHHKODV-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-5-(cyclopropylcarbamoyl)-1-{thieno[2,3-d]pyrimidin-4-yl}piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-5-(cyclopropylcarbamoyl)-1-{thieno[2,3-d]pyrimidin-4-yl}piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-5-[(cyclopropylamino)carbonyl]-1-thieno[2,3-d]pyrimidin-4-yl-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.7058377
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.38367796
• LogD (pH = 7.4): -1.3542222
• Log P: 1.0263623
• Molar Refractivity: 89.001 cm^3
• Polarizability: 33.96039 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.03
• LOG S: -3.01
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4