N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)pyrrolidine-3-carboxamide

• ChemBase ID: 817395
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)C2CNCC2)cccn1
• Canonical SMILES: O=C(C1CNCC1)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C20H26N6O/c27-20(17-6-9-21-14-17)24-15-16-4-3-8-23-19(16)26-12-10-25(11-13-26)18-5-1-2-7-22-18/h1-5,7-8,17,21H,6,9-15H2,(H,24,27)
• InChIKey: IUGVKPQKWIMXIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)pyrrolidine-3-carboxamide
• Synonyms: N-{[2-(4-pyridin-2-ylpiperazin-1-yl)pyridin-3-yl]methyl}pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.154611
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.4487064
• LogD (pH = 7.4): -1.5975968
• Log P: 1.3326313
• Molar Refractivity: 106.9422 cm^3
• Polarizability: 40.09458 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.15
• LOG S: -3.05
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 5