2-[4-(6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]benzonitrile

• ChemBase ID: 361990
• Molecular Formular: C18H19N5
• Molecular Mass: 305.37696
• Monoisotopic Mass: 305.16404563
• SMILES: c1(cc(C2CC2)ncn1)N1CCN(c2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C18H19N5/c19-12-15-3-1-2-4-17(15)22-7-9-23(10-8-22)18-11-16(14-5-6-14)20-13-21-18/h1-4,11,13-14H,5-10H2
• InChIKey: LLEPBPZRMTZOQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
• IUPAC Traditional name: 2-[4-(6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
• Synonyms: 2-[4-(6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9483008
• LogD (pH = 7.4): 3.2520278
• Log P: 3.2577393
• Molar Refractivity: 91.7253 cm^3
• Polarizability: 33.59251 Å^3
• Polar Surface Area: 56.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.28
• LOG S: -4.02
• Polar Surface Area: 56.05 Å^2
• Rotatable Bonds: 3