N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase ID: 341656
• Molecular Formular: C18H18N6O3
• Molecular Mass: 366.37392
• Monoisotopic Mass: 366.14403847
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](NC(=O)c1cnc(nc1)Nc1ccccc1)C2
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C18H18N6O3/c25-15-9-19-17(27)14-6-13(10-24(14)15)22-16(26)11-7-20-18(21-8-11)23-12-4-2-1-3-5-12/h1-5,7-8,13-14H,6,9-10H2,(H,19,27)(H,22,26)(H,20,21,23)/t13-,14+/m1/s1
• InChIKey: SHIGUZSKGMEVFC-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-(phenylamino)pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.509003
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.75550276
• LogD (pH = 7.4): -0.75579304
• Log P: -0.7554936
• Molar Refractivity: 95.9762 cm^3
• Polarizability: 36.043198 Å^3
• Polar Surface Area: 116.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.13
• LOG S: -2.84
• Polar Surface Area: 116.32 Å^2
• Rotatable Bonds: 4