4-{4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase ID: 483154
• Molecular Formular: C18H19ClN6
• Molecular Mass: 354.83666
• Monoisotopic Mass: 354.13597232
• SMILES: n1c(N2CCC(c3cc(n[nH]3)c3c(Cl)cccc3)CC2)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CCC(CC1)c1[nH]nc(c1)c1ccccc1Cl
• InChI: InChI=1S/C18H19ClN6/c19-14-4-2-1-3-13(14)16-11-15(23-24-16)12-6-9-25(10-7-12)17-5-8-21-18(20)22-17/h1-5,8,11-12H,6-7,9-10H2,(H,23,24)(H2,20,21,22)
• InChIKey: VJMARSOCQJGKPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC Traditional name: 4-{4-[5-(2-chlorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pyrimidin-2-amine
• Synonyms: 4-{4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.487287
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3394892
• LogD (pH = 7.4): 3.4077435
• Log P: 3.656638
• Molar Refractivity: 102.1073 cm^3
• Polarizability: 38.437866 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.3
• LOG S: -4.61
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3