4-{4-[6-(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl}benzonitrile

• ChemBase ID: 724616
• Molecular Formular: C18H21N5
• Molecular Mass: 307.39284
• Monoisotopic Mass: 307.1796957
• SMILES: c1(cc(ncn1)C(C)C)N1CCN(c2ccc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1)c1ncnc(c1)C(C)C
• InChI: InChI=1S/C18H21N5/c1-14(2)17-11-18(21-13-20-17)23-9-7-22(8-10-23)16-5-3-15(12-19)4-6-16/h3-6,11,13-14H,7-10H2,1-2H3
• InChIKey: QFECNDXHHGGZHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[6-(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl}benzonitrile
• IUPAC Traditional name: 4-[4-(6-isopropylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
• Synonyms: 4-[4-(6-isopropylpyrimidin-4-yl)piperazin-1-yl]benzonitrile

CALCULATED PROPERTIES

JChem

• Log P: 3.721465
• Molar Refractivity: 93.5275 cm^3
• Polarizability: 34.3204 Å^3
• Polar Surface Area: 56.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.370976
• LogD (pH = 7.4): 3.7146356

供应商提供(Chembridge)

• Log P: 2.81
• LOG S: -4.11
• Polar Surface Area: 56.05 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0