8-[2-(propan-2-yl)pyrimidine-4-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 700234
• Molecular Formular: C15H21N5O2
• Molecular Mass: 303.35954
• Monoisotopic Mass: 303.16952494
• SMILES: C12CN(C(=O)c3nc(ncc3)C(C)C)CCN1CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C15H21N5O2/c1-10(2)13-16-4-3-11(18-13)15(22)20-8-7-19-6-5-17-14(21)12(19)9-20/h3-4,10,12H,5-9H2,1-2H3,(H,17,21)
• InChIKey: OMPUSBDKKDOCEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(propan-2-yl)pyrimidine-4-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-(2-isopropylpyrimidine-4-carbonyl)-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-[(2-isopropylpyrimidin-4-yl)carbonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.319354
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.13205795
• LogD (pH = 7.4): 0.17215806
• Log P: 0.1726951
• Molar Refractivity: 81.6778 cm^3
• Polarizability: 31.039879 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.06
• LOG S: -2.77
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2