2-ethoxy-5-(2-{[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino}pyrimidin-4-yl)benzoic acid

• ChemBase ID: 444087
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: c1(cc(c2nc(N[C@H]3[C@@H](CNC3)O)ncc2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N[C@@H]1CNC[C@H]1O
• InChI: InChI=1S/C17H20N4O4/c1-2-25-15-4-3-10(7-11(15)16(23)24)12-5-6-19-17(20-12)21-13-8-18-9-14(13)22/h3-7,13-14,18,22H,2,8-9H2,1H3,(H,23,24)(H,19,20,21)/t13-,14-/m1/s1
• InChIKey: JBRFUIUZBPVCGP-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-(2-{[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino}pyrimidin-4-yl)benzoic acid
• IUPAC Traditional name: 2-ethoxy-5-(2-{[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino}pyrimidin-4-yl)benzoic acid
• Synonyms: 2-ethoxy-5-(2-{[(3R*,4R*)-4-hydroxypyrrolidin-3-yl]amino}pyrimidin-4-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6081407
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.491416
• LogD (pH = 7.4): -1.4894977
• Log P: -1.4879739
• Molar Refractivity: 92.4824 cm^3
• Polarizability: 36.106785 Å^3
• Polar Surface Area: 116.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 4
• Log P: 0.59
• LOG S: -2.21
• Polar Surface Area: 116.6 Å^2
• Rotatable Bonds: 6