2-{1-[2-(methylamino)pyrimidine-5-carbonyl]pyrrolidin-3-yl}benzoic acid

• ChemBase ID: 583155
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: N1(C(=O)c2cnc(nc2)NC)CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C17H18N4O3/c1-18-17-19-8-12(9-20-17)15(22)21-7-6-11(10-21)13-4-2-3-5-14(13)16(23)24/h2-5,8-9,11H,6-7,10H2,1H3,(H,23,24)(H,18,19,20)
• InChIKey: XUNSOYRCXOVGLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[2-(methylamino)pyrimidine-5-carbonyl]pyrrolidin-3-yl}benzoic acid
• IUPAC Traditional name: 2-{1-[2-(methylamino)pyrimidine-5-carbonyl]pyrrolidin-3-yl}benzoic acid
• Synonyms: 2-(1-{[2-(methylamino)-5-pyrimidinyl]carbonyl}-3-pyrrolidinyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.88244
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.565093
• LogD (pH = 7.4): -2.1631315
• Log P: 1.0614492
• Molar Refractivity: 91.0977 cm^3
• Polarizability: 32.956005 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.15
• LOG S: -3.02
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4