N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase ID: 598826
• Molecular Formular: C19H28N8
• Molecular Mass: 368.47922
• Monoisotopic Mass: 368.24369294
• SMILES: n1(nc(c(c1C)CC)C)CCNC1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H28N8/c1-4-16-13(2)25-27(14(16)3)10-7-20-15-5-8-26(9-6-15)19-17-18(22-11-21-17)23-12-24-19/h11-12,15,20H,4-10H2,1-3H3,(H,21,22,23,24)
• InChIKey: GMRONKHHZKSIGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC Traditional name: N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine
• Synonyms: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.547854
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7552319
• LogD (pH = 7.4): -0.82956445
• Log P: 1.0027224
• Molar Refractivity: 118.8597 cm^3
• Polarizability: 40.479233 Å^3
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.87
• LOG S: -3.33
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 6