1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase ID: 866148
• Molecular Formular: C16H23N7O
• Molecular Mass: 329.40012
• Monoisotopic Mass: 329.19640839
• SMILES: n1c(N2CCN(C(=O)C(n3nccc3)CC)CC2)cc(nc1N)C
• Canonical SMILES: CCC(C(=O)N1CCN(CC1)c1cc(C)nc(n1)N)n1cccn1
• InChI: InChI=1S/C16H23N7O/c1-3-13(23-6-4-5-18-23)15(24)22-9-7-21(8-10-22)14-11-12(2)19-16(17)20-14/h4-6,11,13H,3,7-10H2,1-2H3,(H2,17,19,20)
• InChIKey: RCVLNBFWFUZOGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(pyrazol-1-yl)butan-1-one
• Synonyms: 4-methyl-6-{4-[2-(1H-pyrazol-1-yl)butanoyl]-1-piperazinyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.01899
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8369173
• LogD (pH = 7.4): 0.3106221
• Log P: 1.0012026
• Molar Refractivity: 104.4438 cm^3
• Polarizability: 34.22301 Å^3
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.72
• LOG S: -2.22
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 4