2-ethoxy-5-(2-{[(2S)-2-hydroxypropyl]amino}pyrimidin-4-yl)benzoic acid

• ChemBase ID: 557216
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: c1(cc(c2nc(ncc2)NC[C@@H](O)C)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NC[C@@H](O)C
• InChI: InChI=1S/C16H19N3O4/c1-3-23-14-5-4-11(8-12(14)15(21)22)13-6-7-17-16(19-13)18-9-10(2)20/h4-8,10,20H,3,9H2,1-2H3,(H,21,22)(H,17,18,19)/t10-/m0/s1
• InChIKey: KBONBIFPKAYKJS-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-(2-{[(2S)-2-hydroxypropyl]amino}pyrimidin-4-yl)benzoic acid
• IUPAC Traditional name: 2-ethoxy-5-(2-{[(2S)-2-hydroxypropyl]amino}pyrimidin-4-yl)benzoic acid
• Synonyms: 2-ethoxy-5-(2-{[(2S)-2-hydroxypropyl]amino}pyrimidin-4-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.377794
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.07975594
• LogD (pH = 7.4): -1.5214188
• Log P: 0.9966649
• Molar Refractivity: 86.8054 cm^3
• Polarizability: 33.462936 Å^3
• Polar Surface Area: 104.57 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: 1.59
• LOG S: -2.87
• Polar Surface Area: 104.57 Å^2
• Rotatable Bonds: 7