N-{1-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide

• ChemBase ID: 642610
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: c1(n(ncc1)C1CCN(c2cc(ncn2)N)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: Nc1ncnc(c1)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C20H23N7O/c1-14-4-2-3-5-16(14)20(28)25-18-6-9-24-27(18)15-7-10-26(11-8-15)19-12-17(21)22-13-23-19/h2-6,9,12-13,15H,7-8,10-11H2,1H3,(H,25,28)(H2,21,22,23)
• InChIKey: BLFVZBHQFQMXAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide
• IUPAC Traditional name: N-{2-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]pyrazol-3-yl}-2-methylbenzamide
• Synonyms: N-{1-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271532
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.91095734
• LogD (pH = 7.4): 2.2327769
• Log P: 2.450108
• Molar Refractivity: 122.7307 cm^3
• Polarizability: 39.996307 Å^3
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.07
• LOG S: -3.72
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 4