2-{2-[(2-hydroxypropyl)amino]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid

• ChemBase ID: 595362
• Molecular Formular: C15H24N4O4
• Molecular Mass: 324.37546
• Monoisotopic Mass: 324.17975527
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NCC(O)C)N1CCOCC1
• Canonical SMILES: CC(CNc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C)O
• InChI: InChI=1S/C15H24N4O4/c1-10(20)8-16-14-17-9-11(15(2,3)13(21)22)12(18-14)19-4-6-23-7-5-19/h9-10,20H,4-8H2,1-3H3,(H,21,22)(H,16,17,18)
• InChIKey: FGCWMWXGPCASKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2-hydroxypropyl)amino]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid
• IUPAC Traditional name: 2-{2-[(2-hydroxypropyl)amino]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid
• Synonyms: 2-{2-[(2-hydroxypropyl)amino]-4-morpholin-4-ylpyrimidin-5-yl}-2-methylpropanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6227894
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.55349386
• LogD (pH = 7.4): -1.1879942
• Log P: -0.53288835
• Molar Refractivity: 87.7729 cm^3
• Polarizability: 32.258854 Å^3
• Polar Surface Area: 107.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.94
• LOG S: -0.37
• Polar Surface Area: 107.81 Å^2
• Rotatable Bonds: 6