(3S,4S)-4-propyl-1-{thieno[2,3-d]pyrimidin-4-yl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 516869
• Molecular Formular: C14H17N3O2S
• Molecular Mass: 291.36868
• Monoisotopic Mass: 291.1041478
• SMILES: N1(c2c3c(ncn2)scc3)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)c1ncnc2c1ccs2
• InChI: InChI=1S/C14H17N3O2S/c1-2-3-9-6-17(7-11(9)14(18)19)12-10-4-5-20-13(10)16-8-15-12/h4-5,8-9,11H,2-3,6-7H2,1H3,(H,18,19)/t9-,11-/m1/s1
• InChIKey: FRWNVONGSNGEPK-MWLCHTKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-propyl-1-{thieno[2,3-d]pyrimidin-4-yl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-propyl-1-{thieno[2,3-d]pyrimidin-4-yl}pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-propyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.8069077
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.024465
• LogD (pH = 7.4): 0.2823519
• Log P: 2.589481
• Molar Refractivity: 78.0576 cm^3
• Polarizability: 29.738775 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -2.93
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4