2-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]aniline

• ChemBase ID: 595044
• Molecular Formular: C13H11N5
• Molecular Mass: 237.25994
• Monoisotopic Mass: 237.10144538
• SMILES: c1(n2nccc2)cc(c2c(N)cccc2)ncn1
• Canonical SMILES: Nc1ccccc1c1ncnc(c1)n1cccn1
• InChI: InChI=1S/C13H11N5/c14-11-5-2-1-4-10(11)12-8-13(16-9-15-12)18-7-3-6-17-18/h1-9H,14H2
• InChIKey: MWZTYGOKTZQOSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]aniline
• IUPAC Traditional name: 2-[6-(pyrazol-1-yl)pyrimidin-4-yl]aniline
• Synonyms: 2-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]aniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9288138
• LogD (pH = 7.4): 1.9340935
• Log P: 1.9341612
• Molar Refractivity: 70.8621 cm^3
• Polarizability: 27.051577 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.78
• LOG S: -2.46
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2