5-(2-{[2-(4-chloro-1H-pyrazol-1-yl)ethyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid

• ChemBase ID: 422524
• Molecular Formular: C18H18ClN5O3
• Molecular Mass: 387.82022
• Monoisotopic Mass: 387.10981714
• SMILES: c1(cc(c2nc(ncc2)NCCn2ncc(c2)Cl)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCCn1ncc(c1)Cl
• InChI: InChI=1S/C18H18ClN5O3/c1-2-27-16-4-3-12(9-14(16)17(25)26)15-5-6-20-18(23-15)21-7-8-24-11-13(19)10-22-24/h3-6,9-11H,2,7-8H2,1H3,(H,25,26)(H,20,21,23)
• InChIKey: JWGKAZXPWLSOGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[2-(4-chloro-1H-pyrazol-1-yl)ethyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid
• IUPAC Traditional name: 5-(2-{[2-(4-chloropyrazol-1-yl)ethyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid
• Synonyms: 5-(2-{[2-(4-chloro-1H-pyrazol-1-yl)ethyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.381858
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.0275447
• LogD (pH = 7.4): -0.41410455
• Log P: 2.0994015
• Molar Refractivity: 113.8915 cm^3
• Polarizability: 39.24654 Å^3
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.07
• LOG S: -4.65
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 8