3-[2-amino-4-({2-[(4-fluorophenyl)formamido]ethyl}amino)-6-methylpyrimidin-5-yl]propanoic acid

• ChemBase ID: 506979
• Molecular Formular: C17H20FN5O3
• Molecular Mass: 361.3708032
• Monoisotopic Mass: 361.15501775
• SMILES: n1c(c(c(nc1N)C)CCC(=O)O)NCCNC(=O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)CCc1c(NCCNC(=O)c2ccc(cc2)F)nc(nc1C)N
• InChI: InChI=1S/C17H20FN5O3/c1-10-13(6-7-14(24)25)15(23-17(19)22-10)20-8-9-21-16(26)11-2-4-12(18)5-3-11/h2-5H,6-9H2,1H3,(H,21,26)(H,24,25)(H3,19,20,22,23)
• InChIKey: YCPGDWIJDJWQRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-amino-4-({2-[(4-fluorophenyl)formamido]ethyl}amino)-6-methylpyrimidin-5-yl]propanoic acid
• IUPAC Traditional name: 3-[2-amino-4-({2-[(4-fluorophenyl)formamido]ethyl}amino)-6-methylpyrimidin-5-yl]propanoic acid
• Synonyms: 3-[2-amino-4-({2-[(4-fluorobenzoyl)amino]ethyl}amino)-6-methylpyrimidin-5-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0094943
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.9543283
• LogD (pH = 7.4): -1.0561376
• Log P: -0.96328753
• Molar Refractivity: 96.6566 cm^3
• Polarizability: 34.520557 Å^3
• Polar Surface Area: 130.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 2.11
• LOG S: -3.04
• Polar Surface Area: 130.23 Å^2
• Rotatable Bonds: 8