4-(4-cyclopentylpyrimidin-2-yl)-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide

• ChemBase ID: 744385
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c1(N2CC(C(=O)NCc3cnccc3)NCC2)nc(C2CCCC2)ccn1
• Canonical SMILES: O=C(C1NCCN(C1)c1nccc(n1)C1CCCC1)NCc1cccnc1
• InChI: InChI=1S/C20H26N6O/c27-19(24-13-15-4-3-8-21-12-15)18-14-26(11-10-22-18)20-23-9-7-17(25-20)16-5-1-2-6-16/h3-4,7-9,12,16,18,22H,1-2,5-6,10-11,13-14H2,(H,24,27)
• InChIKey: SBJFBXLPNIUTIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyclopentylpyrimidin-2-yl)-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
• IUPAC Traditional name: 4-(4-cyclopentylpyrimidin-2-yl)-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
• Synonyms: 4-(4-cyclopentyl-2-pyrimidinyl)-N-(3-pyridinylmethyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.657068
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.10075343
• LogD (pH = 7.4): 1.4817121
• Log P: 1.7144145
• Molar Refractivity: 104.0495 cm^3
• Polarizability: 39.82854 Å^3
• Polar Surface Area: 83.04 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: 1.74
• LOG S: -2.06
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 5