1-[3-({4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)propyl]pyrrolidin-2-one

• ChemBase ID: 673072
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: n1(ncc(c1)c1nc(ncc1)NCCCN1C(=O)CCC1)c1c(C)cccc1
• Canonical SMILES: O=C1CCCN1CCCNc1nccc(n1)c1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C21H24N6O/c1-16-6-2-3-7-19(16)27-15-17(14-24-27)18-9-11-23-21(25-18)22-10-5-13-26-12-4-8-20(26)28/h2-3,6-7,9,11,14-15H,4-5,8,10,12-13H2,1H3,(H,22,23,25)
• InChIKey: FTJZILKKIMAIPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)propyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[3-({4-[1-(2-methylphenyl)pyrazol-4-yl]pyrimidin-2-yl}amino)propyl]pyrrolidin-2-one
• Synonyms: 1-[3-({4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-2-pyrimidinyl}amino)propyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.6760025
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.363794
• LogD (pH = 7.4): 2.3660874
• Log P: 2.3661168
• Molar Refractivity: 111.0802 cm^3
• Polarizability: 42.85891 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.38
• LOG S: -4.83
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7