4-{4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl}-4-oxobutanoic acid

• ChemBase ID: 747670
• Molecular Formular: C14H20FN5O4
• Molecular Mass: 341.3381032
• Monoisotopic Mass: 341.14993237
• SMILES: n1c(N2CC(CN(C(=O)CCC(=O)O)CC2)O)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCN(CC(C1)O)C(=O)CCC(=O)O
• InChI: InChI=1S/C14H20FN5O4/c1-16-13-10(15)6-17-14(18-13)20-5-4-19(7-9(21)8-20)11(22)2-3-12(23)24/h6,9,21H,2-5,7-8H2,1H3,(H,23,24)(H,16,17,18)
• InChIKey: VKYMGXRKNCNEQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl}-4-oxobutanoic acid
• IUPAC Traditional name: 4-{4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl}-4-oxobutanoic acid
• Synonyms: 4-{4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl}-4-oxobutanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8804553
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -2.3118043
• LogD (pH = 7.4): -3.82749
• Log P: -2.0457857
• Molar Refractivity: 84.9977 cm^3
• Polarizability: 30.79381 Å^3
• Polar Surface Area: 118.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.83
• LOG S: -3.25
• Polar Surface Area: 118.89 Å^2
• Rotatable Bonds: 5