5-(2-{[2-(dimethylamino)ethyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid

• ChemBase ID: 718373
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(cc(c2nc(ncc2)NCCN(C)C)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCCN(C)C
• InChI: InChI=1S/C17H22N4O3/c1-4-24-15-6-5-12(11-13(15)16(22)23)14-7-8-18-17(20-14)19-9-10-21(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,22,23)(H,18,19,20)
• InChIKey: FOCXTMAHXMBCOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[2-(dimethylamino)ethyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid
• IUPAC Traditional name: 5-(2-{[2-(dimethylamino)ethyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid
• Synonyms: 5-(2-{[2-(dimethylamino)ethyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6798217
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.6249078
• LogD (pH = 7.4): -0.63922614
• Log P: -0.62165517
• Molar Refractivity: 94.1134 cm^3
• Polarizability: 36.20065 Å^3
• Polar Surface Area: 87.58 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: 2.02
• LOG S: -3.33
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 8