4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-(piperidin-4-yl)pyrimidin-2-amine

• ChemBase ID: 599837
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: n1(ncc(c1)c1nc(ncc1)NC1CCNCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1ccnc(n1)NC1CCNCC1
• InChI: InChI=1S/C19H22N6O/c1-26-18-5-3-2-4-17(18)25-13-14(12-22-25)16-8-11-21-19(24-16)23-15-6-9-20-10-7-15/h2-5,8,11-13,15,20H,6-7,9-10H2,1H3,(H,21,23,24)
• InChIKey: JIRMVALEGPUUPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-(piperidin-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-[1-(2-methoxyphenyl)pyrazol-4-yl]-N-(piperidin-4-yl)pyrimidin-2-amine
• Synonyms: 4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-piperidin-4-ylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.015807
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4134744
• LogD (pH = 7.4): -0.6891273
• Log P: 1.8062807
• Molar Refractivity: 102.6076 cm^3
• Polarizability: 40.259136 Å^3
• Polar Surface Area: 76.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.58
• LOG S: -2.95
• Polar Surface Area: 76.89 Å^2
• Rotatable Bonds: 5