(3S)-3-benzyl-4-[2-(ethylamino)pyrimidine-5-carbonyl]piperazin-2-one

• ChemBase ID: 337568
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: N1(C(=O)c2cnc(nc2)NCC)[C@H](C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCNC(=O)[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C18H21N5O2/c1-2-19-18-21-11-14(12-22-18)17(25)23-9-8-20-16(24)15(23)10-13-6-4-3-5-7-13/h3-7,11-12,15H,2,8-10H2,1H3,(H,20,24)(H,19,21,22)/t15-/m0/s1
• InChIKey: PTSFKQZINLJSPG-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-benzyl-4-[2-(ethylamino)pyrimidine-5-carbonyl]piperazin-2-one
• IUPAC Traditional name: (3S)-3-benzyl-4-[2-(ethylamino)pyrimidine-5-carbonyl]piperazin-2-one
• Synonyms: (3S)-3-benzyl-4-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.471598
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.80429614
• LogD (pH = 7.4): 0.804381
• Log P: 0.8043824
• Molar Refractivity: 96.4299 cm^3
• Polarizability: 35.49729 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.8
• LOG S: -3.21
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5