N-[1-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)-1H-pyrazol-5-yl]-2-methylbenzamide

• ChemBase ID: 452501
• Molecular Formular: C23H26N6O
• Molecular Mass: 402.49214
• Monoisotopic Mass: 402.21680948
• SMILES: c1(n(ncc1)C1CCN(c2c3c(ncn2)CCC3)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccccc1C)Nc1ccnn1C1CCN(CC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C23H26N6O/c1-16-5-2-3-6-18(16)23(30)27-21-9-12-26-29(21)17-10-13-28(14-11-17)22-19-7-4-8-20(19)24-15-25-22/h2-3,5-6,9,12,15,17H,4,7-8,10-11,13-14H2,1H3,(H,27,30)
• InChIKey: IGEBMMLZDPMJGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)-1H-pyrazol-5-yl]-2-methylbenzamide
• IUPAC Traditional name: N-[2-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)pyrazol-3-yl]-2-methylbenzamide
• Synonyms: N-{1-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271532
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2430923
• LogD (pH = 7.4): 3.5601077
• Log P: 3.566178
• Molar Refractivity: 130.1742 cm^3
• Polarizability: 43.49317 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.11
• LOG S: -4.79
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4