N-[1-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopentanecarboxamide

• ChemBase ID: 717737
• Molecular Formular: C23H29N7O
• Molecular Mass: 419.52266
• Monoisotopic Mass: 419.24335858
• SMILES: c1(n(ncc1)C1CCN(Cc2n(c3ncccn3)ccc2)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C23H29N7O/c31-22(18-5-1-2-6-18)27-21-8-13-26-30(21)19-9-15-28(16-10-19)17-20-7-3-14-29(20)23-24-11-4-12-25-23/h3-4,7-8,11-14,18-19H,1-2,5-6,9-10,15-17H2,(H,27,31)
• InChIKey: IDJCMOGOTSVSNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopentanecarboxamide
• IUPAC Traditional name: N-[2-(1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)pyrazol-3-yl]cyclopentanecarboxamide
• Synonyms: N-[1-(1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441433
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2654855
• LogD (pH = 7.4): 2.0348158
• Log P: 2.7851155
• Molar Refractivity: 141.9828 cm^3
• Polarizability: 45.54494 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.79
• LOG S: -5.5
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6