N-{1-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenylpropanamide

• ChemBase ID: 479024
• Molecular Formular: C21H25N7O
• Molecular Mass: 391.4695
• Monoisotopic Mass: 391.21205846
• SMILES: c1(n(ncc1)C1CCN(c2nc(ccn2)N)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)c1nccc(n1)N)CCc1ccccc1
• InChI: InChI=1S/C21H25N7O/c22-18-8-12-23-21(25-18)27-14-10-17(11-15-27)28-19(9-13-24-28)26-20(29)7-6-16-4-2-1-3-5-16/h1-5,8-9,12-13,17H,6-7,10-11,14-15H2,(H,26,29)(H2,22,23,25)
• InChIKey: IXUHBTMXESHDBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenylpropanamide
• IUPAC Traditional name: N-{2-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]pyrazol-3-yl}-3-phenylpropanamide
• Synonyms: N-{1-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518038
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1814531
• LogD (pH = 7.4): 2.257548
• Log P: 2.4457493
• Molar Refractivity: 125.9744 cm^3
• Polarizability: 41.93842 Å^3
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.32
• LOG S: -4.89
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 6