2-(1H-pyrazol-4-yl)-4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]quinoline

• ChemBase ID: 865107
• Molecular Formular: C21H19N7O
• Molecular Mass: 385.42186
• Monoisotopic Mass: 385.16510826
• SMILES: c1(C(=O)N2CCN(c3ncccn3)CC2)cc(nc2c1cccc2)c1c[nH]nc1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1c[nH]nc1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H19N7O/c29-20(27-8-10-28(11-9-27)21-22-6-3-7-23-21)17-12-19(15-13-24-25-14-15)26-18-5-2-1-4-16(17)18/h1-7,12-14H,8-11H2,(H,24,25)
• InChIKey: JTMJXQBZLCSGJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-4-yl)-4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]quinoline
• IUPAC Traditional name: 2-(1H-pyrazol-4-yl)-4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]quinoline
• Synonyms: 2-(1H-pyrazol-4-yl)-4-{[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.243678
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2574625
• LogD (pH = 7.4): 2.259634
• Log P: 2.259668
• Molar Refractivity: 110.4616 cm^3
• Polarizability: 43.13455 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.89
• LOG S: -2.77
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 3