2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidine

• ChemBase ID: 489176
• Molecular Formular: C17H18ClN7
• Molecular Mass: 355.82472
• Monoisotopic Mass: 355.13122129
• SMILES: c1(cn(nc1)C)c1nc(N2CCN(c3ncc(cc3)Cl)CC2)ncc1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)c1nccc(n1)c1cnn(c1)C
• InChI: InChI=1S/C17H18ClN7/c1-23-12-13(10-21-23)15-4-5-19-17(22-15)25-8-6-24(7-9-25)16-3-2-14(18)11-20-16/h2-5,10-12H,6-9H2,1H3
• InChIKey: JBTMQWWJIAEZTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidine
• IUPAC Traditional name: 2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine
• Synonyms: 2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9828422
• LogD (pH = 7.4): 3.0161297
• Log P: 3.0165706
• Molar Refractivity: 110.2745 cm^3
• Polarizability: 37.54789 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.19
• LOG S: -3.67
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 3