2-ethoxy-5-(2-{[(1S)-1-(3-methylpyridin-2-yl)ethyl]amino}pyrimidin-4-yl)benzoic acid

• ChemBase ID: 458874
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(cc(c2nc(N[C@H](c3ncccc3C)C)ncc2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C21H22N4O3/c1-4-28-18-8-7-15(12-16(18)20(26)27)17-9-11-23-21(25-17)24-14(3)19-13(2)6-5-10-22-19/h5-12,14H,4H2,1-3H3,(H,26,27)(H,23,24,25)/t14-/m0/s1
• InChIKey: YCXHHTWRMIJLSF-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-(2-{[(1S)-1-(3-methylpyridin-2-yl)ethyl]amino}pyrimidin-4-yl)benzoic acid
• IUPAC Traditional name: 2-ethoxy-5-(2-{[(1S)-1-(3-methylpyridin-2-yl)ethyl]amino}pyrimidin-4-yl)benzoic acid
• Synonyms: 2-ethoxy-5-(2-{[(1S)-1-(3-methylpyridin-2-yl)ethyl]amino}pyrimidin-4-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5952153
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.8651824
• LogD (pH = 7.4): 0.42334875
• Log P: 2.8838108
• Molar Refractivity: 107.5629 cm^3
• Polarizability: 41.448666 Å^3
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.96
• LOG S: -3.19
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 7