2-ethoxy-5-(2-{methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}pyrimidin-4-yl)benzoic acid

• ChemBase ID: 835527
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c1(cc(c2nc(N(Cc3cn(nc3)C)C)ncc2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C19H21N5O3/c1-4-27-17-6-5-14(9-15(17)18(25)26)16-7-8-20-19(22-16)23(2)11-13-10-21-24(3)12-13/h5-10,12H,4,11H2,1-3H3,(H,25,26)
• InChIKey: QIHUIRBUYXXZDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-(2-{methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}pyrimidin-4-yl)benzoic acid
• IUPAC Traditional name: 2-ethoxy-5-(2-{methyl[(1-methylpyrazol-4-yl)methyl]amino}pyrimidin-4-yl)benzoic acid
• Synonyms: 2-ethoxy-5-(2-{methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}pyrimidin-4-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3307858
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.9786982
• LogD (pH = 7.4): -0.4628549
• Log P: 2.125301
• Molar Refractivity: 113.8451 cm^3
• Polarizability: 39.156006 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.59
• LOG S: -4.09
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 7