N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase ID: 596571
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](NC(=O)c1nc(ncc1)C(C)C)C2
• Canonical SMILES: CN1CC(=O)N2[C@H](C1=O)C[C@@H](C2)NC(=O)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C16H21N5O3/c1-9(2)14-17-5-4-11(19-14)15(23)18-10-6-12-16(24)20(3)8-13(22)21(12)7-10/h4-5,9-10,12H,6-8H2,1-3H3,(H,18,23)/t10-,12-/m0/s1
• InChIKey: LRCLBTLOMHEZHT-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-2-isopropylpyrimidine-4-carboxamide
• Synonyms: 2-isopropyl-N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]pyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.082061
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.49097696
• LogD (pH = 7.4): -0.49096626
• Log P: -0.49096605
• Molar Refractivity: 85.8945 cm^3
• Polarizability: 32.619644 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.34
• LOG S: -1.78
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3