2-methyl-3-{[2-(phenylamino)pyrimidin-5-yl]formamido}propanoic acid

• ChemBase ID: 380858
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: c1(ncc(C(=O)NCC(C(=O)O)C)cn1)Nc1ccccc1
• Canonical SMILES: OC(=O)C(CNC(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C15H16N4O3/c1-10(14(21)22)7-16-13(20)11-8-17-15(18-9-11)19-12-5-3-2-4-6-12/h2-6,8-10H,7H2,1H3,(H,16,20)(H,21,22)(H,17,18,19)
• InChIKey: GYWJDNFYSZPZLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-{[2-(phenylamino)pyrimidin-5-yl]formamido}propanoic acid
• IUPAC Traditional name: 2-methyl-3-{[2-(phenylamino)pyrimidin-5-yl]formamido}propanoic acid
• Synonyms: 3-{[(2-anilino-5-pyrimidinyl)carbonyl]amino}-2-methylpropanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3023508
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.6819771
• LogD (pH = 7.4): -1.9253243
• Log P: 1.5007459
• Molar Refractivity: 80.4881 cm^3
• Polarizability: 30.035463 Å^3
• Polar Surface Area: 104.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.72
• LOG S: -2.0
• Polar Surface Area: 104.21 Å^2
• Rotatable Bonds: 6