2-ethoxy-5-{2-[({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)amino]pyrimidin-4-yl}benzoic acid

• ChemBase ID: 342906
• Molecular Formular: C22H21N5O3
• Molecular Mass: 403.43384
• Monoisotopic Mass: 403.16443956
• SMILES: n12c(nc(c1)CNc1nc(c3cc(C(=O)O)c(cc3)OCC)ccn1)ccc(c2)C
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C22H21N5O3/c1-3-30-19-6-5-15(10-17(19)21(28)29)18-8-9-23-22(26-18)24-11-16-13-27-12-14(2)4-7-20(27)25-16/h4-10,12-13H,3,11H2,1-2H3,(H,28,29)(H,23,24,26)
• InChIKey: WLULPWRXPKKYHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-{2-[({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)amino]pyrimidin-4-yl}benzoic acid
• IUPAC Traditional name: 2-ethoxy-5-{2-[({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)amino]pyrimidin-4-yl}benzoic acid
• Synonyms: 2-ethoxy-5-(2-{[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]amino}pyrimidin-4-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3656495
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.401531
• LogD (pH = 7.4): 0.3709895
• Log P: 1.4301068
• Molar Refractivity: 115.1043 cm^3
• Polarizability: 43.462044 Å^3
• Polar Surface Area: 101.64 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: 3.24
• LOG S: -4.91
• Polar Surface Area: 101.64 Å^2
• Rotatable Bonds: 7