(2R)-2-{[2-(phenylamino)pyrimidin-5-yl]formamido}pentanediamide

• ChemBase ID: 620224
• Molecular Formular: C16H18N6O3
• Molecular Mass: 342.35252
• Monoisotopic Mass: 342.14403847
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)N[C@@H](C(=O)N)CCC(=O)N
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N[C@@H](C(=O)N)CCC(=O)N
• InChI: InChI=1S/C16H18N6O3/c17-13(23)7-6-12(14(18)24)22-15(25)10-8-19-16(20-9-10)21-11-4-2-1-3-5-11/h1-5,8-9,12H,6-7H2,(H2,17,23)(H2,18,24)(H,22,25)(H,19,20,21)/t12-/m1/s1
• InChIKey: HPVAWRGXEIHPPW-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[2-(phenylamino)pyrimidin-5-yl]formamido}pentanediamide
• IUPAC Traditional name: (2R)-2-{[2-(phenylamino)pyrimidin-5-yl]formamido}pentanediamide
• Synonyms: N~2~-[(2-anilino-5-pyrimidinyl)carbonyl]-D-glutamamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.752787
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.67753017
• LogD (pH = 7.4): -0.67752665
• Log P: -0.67752475
• Molar Refractivity: 90.1429 cm^3
• Polarizability: 33.81061 Å^3
• Polar Surface Area: 153.09 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: -0.74
• LOG S: -2.37
• Polar Surface Area: 153.09 Å^2
• Rotatable Bonds: 8