5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}pyrazin-2-ol

• ChemBase ID: 604919
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: C(=O)(c1ncc(nc1)O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C16H19N5O2/c1-12-3-2-4-17-14(12)11-20-5-7-21(8-6-20)16(23)13-9-19-15(22)10-18-13/h2-4,9-10H,5-8,11H2,1H3,(H,19,22)
• InChIKey: PFYQHQLSPXMWCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}pyrazin-2-ol
• IUPAC Traditional name: 5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}pyrazin-2-ol
• Synonyms: 5-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}carbonyl)-2-pyrazinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.694191
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.10603348
• LogD (pH = 7.4): 0.45238084
• Log P: 0.46144947
• Molar Refractivity: 85.5632 cm^3
• Polarizability: 32.47363 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.06
• LOG S: -0.59
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3