5-{2-[(3S)-3-acetamidopyrrolidin-1-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid

• ChemBase ID: 753669
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: c1(N2C[C@@H](NC(=O)C)CC2)nc(c2cc(C(=O)O)c(cc2)OCC)ccn1
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CC[C@@H](C1)NC(=O)C
• InChI: InChI=1S/C19H22N4O4/c1-3-27-17-5-4-13(10-15(17)18(25)26)16-6-8-20-19(22-16)23-9-7-14(11-23)21-12(2)24/h4-6,8,10,14H,3,7,9,11H2,1-2H3,(H,21,24)(H,25,26)/t14-/m0/s1
• InChIKey: ISYSKPBDRXQRDE-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(3S)-3-acetamidopyrrolidin-1-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid
• IUPAC Traditional name: 5-{2-[(3S)-3-acetamidopyrrolidin-1-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid
• Synonyms: 5-{2-[(3S)-3-(acetylamino)pyrrolidin-1-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3205123
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.20352054
• LogD (pH = 7.4): -1.6451471
• Log P: 0.9462096
• Molar Refractivity: 100.2893 cm^3
• Polarizability: 38.853924 Å^3
• Polar Surface Area: 104.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.7
• LOG S: -3.35
• Polar Surface Area: 104.65 Å^2
• Rotatable Bonds: 6