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

• ChemBase ID: 682656
• Molecular Formular: C21H23N7O
• Molecular Mass: 389.45362
• Monoisotopic Mass: 389.19640839
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNc2c(C(=O)N)cccn2)cccn1
• Canonical SMILES: NC(=O)c1cccnc1NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C21H23N7O/c22-19(29)17-6-4-9-24-20(17)26-15-16-5-3-10-25-21(16)28-13-11-27(12-14-28)18-7-1-2-8-23-18/h1-10H,11-15H2,(H2,22,29)(H,24,26)
• InChIKey: KYGMABVLQMWLPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amino]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amino]pyridine-3-carboxamide
• Synonyms: 2-[({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)amino]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.78094
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.905462
• LogD (pH = 7.4): 2.5796483
• Log P: 2.6477764
• Molar Refractivity: 115.3898 cm^3
• Polarizability: 41.55595 Å^3
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.77
• LOG S: -5.79
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 6