(2S)-3-phenyl-2-{[2-(phenylamino)pyrimidin-5-yl]formamido}propanamide

• ChemBase ID: 774546
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: C(=O)(N[C@H](C(=O)N)Cc1ccccc1)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N[C@H](C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C20H19N5O2/c21-18(26)17(11-14-7-3-1-4-8-14)25-19(27)15-12-22-20(23-13-15)24-16-9-5-2-6-10-16/h1-10,12-13,17H,11H2,(H2,21,26)(H,25,27)(H,22,23,24)/t17-/m0/s1
• InChIKey: XMWWNMOEZREDQR-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-{[2-(phenylamino)pyrimidin-5-yl]formamido}propanamide
• IUPAC Traditional name: (2S)-3-phenyl-2-{[2-(phenylamino)pyrimidin-5-yl]formamido}propanamide
• Synonyms: N-[(2-anilino-5-pyrimidinyl)carbonyl]-L-phenylalaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.754313
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.1388896
• LogD (pH = 7.4): 2.1388931
• Log P: 2.138895
• Molar Refractivity: 102.1493 cm^3
• Polarizability: 38.43622 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.89
• LOG S: -3.45
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 7