4-[(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]benzoic acid

• ChemBase ID: 734425
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(ncc(CN2CC(Cc3ccc(C(=O)O)cc3)CC2)cn1)c1occc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CC1CCN(C1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C21H21N3O3/c25-21(26)18-5-3-15(4-6-18)10-16-7-8-24(13-16)14-17-11-22-20(23-12-17)19-2-1-9-27-19/h1-6,9,11-12,16H,7-8,10,13-14H2,(H,25,26)
• InChIKey: HTQOXHUTKCWOJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]benzoic acid
• Synonyms: 4-[(1-{[2-(2-furyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.046677
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.35338938
• LogD (pH = 7.4): 0.3562693
• Log P: 0.3615235
• Molar Refractivity: 113.0318 cm^3
• Polarizability: 39.37783 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.78
• LOG S: -4.22
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6