5-{2-[(1H-1,3-benzodiazol-2-ylmethyl)amino]pyrimidin-4-yl}-2-ethoxybenzoic acid

• ChemBase ID: 534760
• Molecular Formular: C21H19N5O3
• Molecular Mass: 389.40726
• Monoisotopic Mass: 389.14878949
• SMILES: c1(cc(c2nc(ncc2)NCc2nc3c([nH]2)cccc3)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H19N5O3/c1-2-29-18-8-7-13(11-14(18)20(27)28)15-9-10-22-21(26-15)23-12-19-24-16-5-3-4-6-17(16)25-19/h3-11H,2,12H2,1H3,(H,24,25)(H,27,28)(H,22,23,26)
• InChIKey: IVMODOVTLBADSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(1H-1,3-benzodiazol-2-ylmethyl)amino]pyrimidin-4-yl}-2-ethoxybenzoic acid
• IUPAC Traditional name: 5-{2-[(1H-1,3-benzodiazol-2-ylmethyl)amino]pyrimidin-4-yl}-2-ethoxybenzoic acid
• Synonyms: 5-{2-[(1H-benzimidazol-2-ylmethyl)amino]pyrimidin-4-yl}-2-ethoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3534036
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.3494419
• LogD (pH = 7.4): -0.08296254
• Log P: 1.6216432
• Molar Refractivity: 108.9444 cm^3
• Polarizability: 43.06146 Å^3
• Polar Surface Area: 113.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 3.26
• LOG S: -4.82
• Polar Surface Area: 113.02 Å^2
• Rotatable Bonds: 7