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

• ChemBase ID: 519905
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: N1(CC(c2ccc(C(=O)O)cc2)CC1)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1CCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H21N3O3/c1-24-12-17-19-8-13(9-20-17)10-21-7-6-16(11-21)14-2-4-15(5-3-14)18(22)23/h2-5,8-9,16H,6-7,10-12H2,1H3,(H,22,23)
• InChIKey: WXBULCIQCGEUPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9120955
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1847346
• LogD (pH = 7.4): -1.1966052
• Log P: -1.1792294
• Molar Refractivity: 91.7066 cm^3
• Polarizability: 34.760082 Å^3
• Polar Surface Area: 75.55 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: 0.8
• LOG S: -2.27
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 6