2-(1-{thieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-yl)benzoic acid

• ChemBase ID: 473439
• Molecular Formular: C17H15N3O2S
• Molecular Mass: 325.3849
• Monoisotopic Mass: 325.08849774
• SMILES: c1(N2CC(c3c(C(=O)O)cccc3)CC2)c2sccc2ncn1
• Canonical SMILES: OC(=O)c1ccccc1C1CCN(C1)c1ncnc2c1scc2
• InChI: InChI=1S/C17H15N3O2S/c21-17(22)13-4-2-1-3-12(13)11-5-7-20(9-11)16-15-14(6-8-23-15)18-10-19-16/h1-4,6,8,10-11H,5,7,9H2,(H,21,22)
• InChIKey: GXPLBUFDOAZDFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{thieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-yl)benzoic acid
• IUPAC Traditional name: 2-(1-{thieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-yl)benzoic acid
• Synonyms: 2-(1-thieno[3,2-d]pyrimidin-4-yl-3-pyrrolidinyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.213362
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0951755
• LogD (pH = 7.4): 0.43884367
• Log P: 3.1077137
• Molar Refractivity: 89.7963 cm^3
• Polarizability: 34.33036 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.0
• LOG S: -4.99
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3