8-[2-(methylamino)pyridine-4-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 393264
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: C12CN(C(=O)c3cc(ncc3)NC)CCN1CCNC2=O
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C14H19N5O2/c1-15-12-8-10(2-3-16-12)14(21)19-7-6-18-5-4-17-13(20)11(18)9-19/h2-3,8,11H,4-7,9H2,1H3,(H,15,16)(H,17,20)
• InChIKey: AYIKIKINSALENM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(methylamino)pyridine-4-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-[2-(methylamino)pyridine-4-carbonyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-[2-(methylamino)isonicotinoyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.570317
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2407063
• LogD (pH = 7.4): -1.0989587
• Log P: -1.0969309
• Molar Refractivity: 79.9101 cm^3
• Polarizability: 29.45727 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.15
• LOG S: -2.75
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 2