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

• ChemBase ID: 781157
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c1(N2CC(Cc3cc(C(=O)O)ccc3)CC2)nc(ccn1)C
• Canonical SMILES: Cc1ccnc(n1)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H19N3O2/c1-12-5-7-18-17(19-12)20-8-6-14(11-20)9-13-3-2-4-15(10-13)16(21)22/h2-5,7,10,14H,6,8-9,11H2,1H3,(H,21,22)
• InChIKey: SAUOSMOKMPEXJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.407203
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5213583
• LogD (pH = 7.4): -0.13870464
• Log P: 2.3537977
• Molar Refractivity: 85.6532 cm^3
• Polarizability: 31.765146 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: 3.68
• LOG S: -4.51
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4