2-(2-{[(dimethyl-1,2-oxazol-4-yl)methyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid

• ChemBase ID: 316681
• Molecular Formular: C18H25N5O4
• Molecular Mass: 375.4222
• Monoisotopic Mass: 375.19065431
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NCc1c(onc1C)C)N1CCOCC1
• Canonical SMILES: Cc1onc(c1CNc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C)C
• InChI: InChI=1S/C18H25N5O4/c1-11-13(12(2)27-22-11)9-19-17-20-10-14(18(3,4)16(24)25)15(21-17)23-5-7-26-8-6-23/h10H,5-9H2,1-4H3,(H,24,25)(H,19,20,21)
• InChIKey: MANFKWUZSZTSQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(dimethyl-1,2-oxazol-4-yl)methyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(2-{[(dimethyl-1,2-oxazol-4-yl)methyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid
• Synonyms: 2-(2-{[(3,5-dimethylisoxazol-4-yl)methyl]amino}-4-morpholin-4-ylpyrimidin-5-yl)-2-methylpropanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3347385
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.12944767
• LogD (pH = 7.4): -0.51948416
• Log P: 0.1472519
• Molar Refractivity: 102.8576 cm^3
• Polarizability: 37.07069 Å^3
• Polar Surface Area: 113.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.1
• LOG S: -1.46
• Polar Surface Area: 113.61 Å^2
• Rotatable Bonds: 6