6-(4-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)pyrazine-2-carboxamide

• ChemBase ID: 859238
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: n1(c(CN2CCN(c3nc(C(=O)N)cnc3)CC2)ccc1)c1cnccc1
• Canonical SMILES: NC(=O)c1cncc(n1)N1CCN(CC1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C19H21N7O/c20-19(27)17-12-22-13-18(23-17)25-9-7-24(8-10-25)14-16-4-2-6-26(16)15-3-1-5-21-11-15/h1-6,11-13H,7-10,14H2,(H2,20,27)
• InChIKey: FITOCBMLXFOJHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)pyrazine-2-carboxamide
• IUPAC Traditional name: 6-(4-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperazin-1-yl)pyrazine-2-carboxamide
• Synonyms: 6-{4-[(1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]piperazin-1-yl}pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.194846
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.94150823
• LogD (pH = 7.4): 0.55449075
• Log P: 0.71233296
• Molar Refractivity: 113.3284 cm^3
• Polarizability: 39.19861 Å^3
• Polar Surface Area: 93.17 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: 1.19
• LOG S: -2.87
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 5