N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-(pyrimidin-2-yl)piperidin-4-amine

• ChemBase ID: 324372
• Molecular Formular: C15H22N6
• Molecular Mass: 286.37538
• Monoisotopic Mass: 286.19059473
• SMILES: c1(N2CCC(CC2)NCCc2n(ncc2)C)ncccn1
• Canonical SMILES: Cn1nccc1CCNC1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C15H22N6/c1-20-14(4-10-19-20)3-9-16-13-5-11-21(12-6-13)15-17-7-2-8-18-15/h2,4,7-8,10,13,16H,3,5-6,9,11-12H2,1H3
• InChIKey: XPAYXEZIKWJPBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-(pyrimidin-2-yl)piperidin-4-amine
• IUPAC Traditional name: N-[2-(2-methylpyrazol-3-yl)ethyl]-1-(pyrimidin-2-yl)piperidin-4-amine
• Synonyms: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-pyrimidin-2-ylpiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6047702
• LogD (pH = 7.4): -1.8443226
• Log P: 0.61261755
• Molar Refractivity: 95.5122 cm^3
• Polarizability: 31.450935 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -1.04
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5