N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase ID: 623314
• Molecular Formular: C17H25N7O
• Molecular Mass: 343.4267
• Monoisotopic Mass: 343.21205846
• SMILES: c1(N2CCN(CC(=O)NC(Cc3[nH]nc(c3)C)C)CC2)ncccn1
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H25N7O/c1-13(10-15-11-14(2)21-22-15)20-16(25)12-23-6-8-24(9-7-23)17-18-4-3-5-19-17/h3-5,11,13H,6-10,12H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: SUJFDYGJGIRVSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC Traditional name: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• Synonyms: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.609862
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.45647866
• LogD (pH = 7.4): 0.119406976
• Log P: 0.13496484
• Molar Refractivity: 98.0037 cm^3
• Polarizability: 36.437622 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.76
• LOG S: -3.21
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 6