1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 782846
• Molecular Formular: C14H20FN5O3
• Molecular Mass: 325.3387032
• Monoisotopic Mass: 325.15501775
• SMILES: n1c(N2CC(C(=O)O)CNCC2)ncc(c1N1CCOCC1)F
• Canonical SMILES: OC(=O)C1CNCCN(C1)c1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C14H20FN5O3/c15-11-8-17-14(18-12(11)19-3-5-23-6-4-19)20-2-1-16-7-10(9-20)13(21)22/h8,10,16H,1-7,9H2,(H,21,22)
• InChIKey: ZDRQWPKJNGWULL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7368155
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.8800517
• LogD (pH = 7.4): -1.8801306
• Log P: -1.8778855
• Molar Refractivity: 82.7262 cm^3
• Polarizability: 30.357407 Å^3
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.99
• LOG S: -4.49
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 3