4-amino-2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidine-5-carbonitrile

• ChemBase ID: 580134
• Molecular Formular: C15H19N7
• Molecular Mass: 297.35826
• Monoisotopic Mass: 297.17019364
• SMILES: n1c(N2CC(c3c(cn[nH]3)CC)CCC2)ncc(c1N)C#N
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)c1ncc(c(n1)N)C#N
• InChI: InChI=1S/C15H19N7/c1-2-10-8-19-21-13(10)11-4-3-5-22(9-11)15-18-7-12(6-16)14(17)20-15/h7-8,11H,2-5,9H2,1H3,(H,19,21)(H2,17,18,20)
• InChIKey: RJQMUFAYJDTZLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-2-[3-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]pyrimidine-5-carbonitrile
• Synonyms: 4-amino-2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidine-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421637
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8714567
• LogD (pH = 7.4): 1.8751136
• Log P: 1.8751605
• Molar Refractivity: 87.8033 cm^3
• Polarizability: 31.073895 Å^3
• Polar Surface Area: 107.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.87
• LOG S: -4.94
• Polar Surface Area: 107.51 Å^2
• Rotatable Bonds: 3