N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(pyrimidin-2-yl)piperidin-4-amine

• ChemBase ID: 847682
• Molecular Formular: C15H22N6
• Molecular Mass: 286.37538
• Monoisotopic Mass: 286.19059473
• SMILES: c1(c([nH]nc1C)C)CNC1CCN(c2ncccn2)CC1
• Canonical SMILES: Cc1[nH]nc(c1CNC1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C15H22N6/c1-11-14(12(2)20-19-11)10-18-13-4-8-21(9-5-13)15-16-6-3-7-17-15/h3,6-7,13,18H,4-5,8-10H2,1-2H3,(H,19,20)
• InChIKey: JQDPEWZPSZMMTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.049425
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2934682
• LogD (pH = 7.4): -1.0226456
• Log P: 0.8399121
• Molar Refractivity: 85.2945 cm^3
• Polarizability: 31.44849 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.88
• LOG S: -1.89
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 4