1-(pyrimidin-4-yl)piperidin-3-amine

• ChemBase ID: 271341
• Molecular Formular: C9H14N4
• Molecular Mass: 178.23426
• Monoisotopic Mass: 178.12184647
• SMILES: N1(c2ncncc2)CC(N)CCC1
• Canonical SMILES: NC1CCCN(C1)c1ccncn1
• InChI: InChI=1S/C9H14N4/c10-8-2-1-5-13(6-8)9-3-4-11-7-12-9/h3-4,7-8H,1-2,5-6,10H2
• InChIKey: AYHGBQRVBWIMAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrimidin-4-yl)piperidin-3-amine
• IUPAC Traditional name: 1-(pyrimidin-4-yl)piperidin-3-amine
• Synonyms: 1-(pyrimidin-4-yl)piperidin-3-amine

Database IDs

• MDL Number: MFCD14617981
• PubChem SID: 164327251
• PubChem CID: 54592598

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.780826
• LogD (pH = 7.4): -1.9447612
• Log P: 0.42081758
• Molar Refractivity: 52.6254 cm^3
• Polarizability: 19.677378 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.012

Product Information

• Purity: 95%