2-[2-(6-hydroxy-1,4-oxazepan-4-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid

• ChemBase ID: 424066
• Molecular Formular: C17H26N4O5
• Molecular Mass: 366.41214
• Monoisotopic Mass: 366.19031995
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CC(O)COCC1)N1CCOCC1
• Canonical SMILES: OC1COCCN(C1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C17H26N4O5/c1-17(2,15(23)24)13-9-18-16(21-5-8-26-11-12(22)10-21)19-14(13)20-3-6-25-7-4-20/h9,12,22H,3-8,10-11H2,1-2H3,(H,23,24)
• InChIKey: SERQWRGIXSFHOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(6-hydroxy-1,4-oxazepan-4-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
• IUPAC Traditional name: 2-[2-(6-hydroxy-1,4-oxazepan-4-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
• Synonyms: 2-[2-(6-hydroxy-1,4-oxazepan-4-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6378708
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -0.4945714
• LogD (pH = 7.4): -1.2843261
• Log P: -0.46593726
• Molar Refractivity: 96.3336 cm^3
• Polarizability: 35.941467 Å^3
• Polar Surface Area: 108.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.19
• LOG S: -1.31
• Polar Surface Area: 108.25 Å^2
• Rotatable Bonds: 4