2-(3-methyl-1H-pyrazol-1-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]acetamide

• ChemBase ID: 474332
• Molecular Formular: C15H20N6O
• Molecular Mass: 300.3589
• Monoisotopic Mass: 300.16985929
• SMILES: n1(nc(cc1)C)CC(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(Cn1ccc(n1)C)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C15H20N6O/c1-12-5-9-21(19-12)11-14(22)18-13-4-2-8-20(10-13)15-16-6-3-7-17-15/h3,5-7,9,13H,2,4,8,10-11H2,1H3,(H,18,22)
• InChIKey: ITWNJSVJYCDPSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-1H-pyrazol-1-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]acetamide
• IUPAC Traditional name: 2-(3-methylpyrazol-1-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]acetamide
• Synonyms: 2-(3-methyl-1H-pyrazol-1-yl)-N-[1-(2-pyrimidinyl)-3-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.676217
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5547407
• LogD (pH = 7.4): 0.55775917
• Log P: 0.55779773
• Molar Refractivity: 94.6955 cm^3
• Polarizability: 31.236877 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.98
• LOG S: -3.86
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4