N-[(3R,4R)-3-hydroxy-1-(6-methylpyridazin-3-yl)piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase ID: 508909
• Molecular Formular: C15H18N6O2
• Molecular Mass: 314.34242
• Monoisotopic Mass: 314.14912385
• SMILES: N1(c2nnc(cc2)C)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)c1ccc(nn1)C
• InChI: InChI=1S/C15H18N6O2/c1-10-2-3-14(20-19-10)21-7-4-11(13(22)9-21)18-15(23)12-8-16-5-6-17-12/h2-3,5-6,8,11,13,22H,4,7,9H2,1H3,(H,18,23)/t11-,13-/m1/s1
• InChIKey: OBDOMSZVDMSOKA-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-(6-methylpyridazin-3-yl)piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-(6-methylpyridazin-3-yl)piperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-[(3R*,4R*)-3-hydroxy-1-(6-methylpyridazin-3-yl)piperidin-4-yl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500856
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.2780334
• LogD (pH = 7.4): -1.2463351
• Log P: -1.2459154
• Molar Refractivity: 85.0054 cm^3
• Polarizability: 31.258204 Å^3
• Polar Surface Area: 104.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.41
• LOG S: -1.6
• Polar Surface Area: 104.13 Å^2
• Rotatable Bonds: 3