1-(pyrimidin-2-ylmethyl)-1H-pyrazol-4-amine

• ChemBase ID: 242416
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: n1(ncc(c1)N)Cc1ncccn1
• Canonical SMILES: Nc1cnn(c1)Cc1ncccn1
• InChI: InChI=1S/C8H9N5/c9-7-4-12-13(5-7)6-8-10-2-1-3-11-8/h1-5H,6,9H2
• InChIKey: OMUHZHJWRVNGGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrimidin-2-ylmethyl)-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-(pyrimidin-2-ylmethyl)pyrazol-4-amine
• Synonyms: 1-(pyrimidin-2-ylmethyl)-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD16848340
• PubChem SID: 164298326
• PubChem CID: 62700110

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19911909
• LogD (pH = 7.4): -0.19904076
• Log P: -0.19903976
• Molar Refractivity: 60.4494 cm^3
• Polarizability: 17.855602 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.024

Product Information

• Purity: 95%