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

• ChemBase ID: 481116
• Molecular Formular: C20H21N7O
• Molecular Mass: 375.42704
• Monoisotopic Mass: 375.18075833
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)c2nccnc2)cccn1
• Canonical SMILES: O=C(c1nccnc1)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C20H21N7O/c28-20(17-15-21-8-9-22-17)25-14-16-4-3-7-24-19(16)27-12-10-26(11-13-27)18-5-1-2-6-23-18/h1-9,15H,10-14H2,(H,25,28)
• InChIKey: UTYBVECCGGJGML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.447874
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.22436054
• LogD (pH = 7.4): 1.2574422
• Log P: 1.3223946
• Molar Refractivity: 107.2503 cm^3
• Polarizability: 39.533703 Å^3
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -4.96
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 5