8-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 542520
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: N1(C(=O)c2c(nc(nc2)C2CC2)C)CC2N(CC1)CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C16H21N5O2/c1-10-12(8-18-14(19-10)11-2-3-11)16(23)21-7-6-20-5-4-17-15(22)13(20)9-21/h8,11,13H,2-7,9H2,1H3,(H,17,22)
• InChIKey: OUQDWZYLCSDKFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-[(2-cyclopropyl-4-methylpyrimidin-5-yl)carbonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.374417
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.52582365
• LogD (pH = 7.4): -0.48467603
• Log P: -0.48412445
• Molar Refractivity: 84.8391 cm^3
• Polarizability: 32.07734 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: 0.08
• LOG S: -2.88
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2