5-(2-{[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid

• ChemBase ID: 638194
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: n1(c(cc(n1)C)CNc1nc(c2cc(C(=O)O)c(cc2)OCC)ccn1)C
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCc1cc(nn1C)C
• InChI: InChI=1S/C19H21N5O3/c1-4-27-17-6-5-13(10-15(17)18(25)26)16-7-8-20-19(22-16)21-11-14-9-12(2)23-24(14)3/h5-10H,4,11H2,1-3H3,(H,25,26)(H,20,21,22)
• InChIKey: NYVNOYCMNTVNCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid
• IUPAC Traditional name: 5-(2-{[(2,5-dimethylpyrazol-3-yl)methyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid
• Synonyms: 5-(2-{[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4504292
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.3960473
• LogD (pH = 7.4): -1.0447847
• Log P: 1.462833
• Molar Refractivity: 114.0793 cm^3
• Polarizability: 39.077644 Å^3
• Polar Surface Area: 102.16 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: 2.05
• LOG S: -3.63
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 7