5-(2-{[(2S)-2,3-dihydroxypropyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid

• ChemBase ID: 730720
• Molecular Formular: C16H19N3O5
• Molecular Mass: 333.33916
• Monoisotopic Mass: 333.13247072
• SMILES: c1(cc(c2nc(ncc2)NC[C@H](O)CO)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NC[C@@H](CO)O
• InChI: InChI=1S/C16H19N3O5/c1-2-24-14-4-3-10(7-12(14)15(22)23)13-5-6-17-16(19-13)18-8-11(21)9-20/h3-7,11,20-21H,2,8-9H2,1H3,(H,22,23)(H,17,18,19)/t11-/m0/s1
• InChIKey: INKNXDGUXCIZNU-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[(2S)-2,3-dihydroxypropyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid
• IUPAC Traditional name: 5-(2-{[(2S)-2,3-dihydroxypropyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid
• Synonyms: 5-(2-{[(2S)-2,3-dihydroxypropyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3775296
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.1266829
• LogD (pH = 7.4): -2.5683458
• Log P: -0.04982765
• Molar Refractivity: 88.3491 cm^3
• Polarizability: 34.107475 Å^3
• Polar Surface Area: 124.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 4
• Log P: 0.62
• LOG S: -2.16
• Polar Surface Area: 124.8 Å^2
• Rotatable Bonds: 8