5-(3-chlorophenyl)-3-[4-(pyrimidin-2-yl)piperazin-1-yl]-1,2,4-triazine

• ChemBase ID: 840489
• Molecular Formular: C17H16ClN7
• Molecular Mass: 353.80884
• Monoisotopic Mass: 353.11557123
• SMILES: c1(nc(c2cc(Cl)ccc2)cnn1)N1CCN(c2ncccn2)CC1
• Canonical SMILES: Clc1cccc(c1)c1cnnc(n1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H16ClN7/c18-14-4-1-3-13(11-14)15-12-21-23-17(22-15)25-9-7-24(8-10-25)16-19-5-2-6-20-16/h1-6,11-12H,7-10H2
• InChIKey: NQZSTDKGDDLDMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chlorophenyl)-3-[4-(pyrimidin-2-yl)piperazin-1-yl]-1,2,4-triazine
• IUPAC Traditional name: 5-(3-chlorophenyl)-3-[4-(pyrimidin-2-yl)piperazin-1-yl]-1,2,4-triazine
• Synonyms: 5-(3-chlorophenyl)-3-[4-(2-pyrimidinyl)-1-piperazinyl]-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.9852285
• LogD (pH = 7.4): 2.9874034
• Log P: 2.9874313
• Molar Refractivity: 99.6881 cm^3
• Polarizability: 37.19724 Å^3
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.25
• LOG S: -4.69
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 3