(2S)-2-[(5-fluoroquinazolin-4-yl)amino]-3-hydroxypropanamide

• ChemBase ID: 649681
• Molecular Formular: C11H11FN4O2
• Molecular Mass: 250.2290432
• Monoisotopic Mass: 250.08660383
• SMILES: c1(c2c(F)cccc2ncn1)N[C@H](C(=O)N)CO
• Canonical SMILES: OC[C@@H](C(=O)N)Nc1ncnc2c1c(F)ccc2
• InChI: InChI=1S/C11H11FN4O2/c12-6-2-1-3-7-9(6)11(15-5-14-7)16-8(4-17)10(13)18/h1-3,5,8,17H,4H2,(H2,13,18)(H,14,15,16)/t8-/m0/s1
• InChIKey: JTCFHKYAANCKPE-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(5-fluoroquinazolin-4-yl)amino]-3-hydroxypropanamide
• IUPAC Traditional name: (2S)-2-[(5-fluoroquinazolin-4-yl)amino]-3-hydroxypropanamide
• Synonyms: N~2~-(5-fluoroquinazolin-4-yl)-L-serinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.322318
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.21147725
• LogD (pH = 7.4): -0.17262462
• Log P: -0.1721049
• Molar Refractivity: 63.4686 cm^3
• Polarizability: 24.253977 Å^3
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.56
• LOG S: -2.6
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 4