5-(1-benzofuran-2-yl)-3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-1,2,4-triazine

• ChemBase ID: 627797
• Molecular Formular: C21H20N6O2
• Molecular Mass: 388.4225
• Monoisotopic Mass: 388.16477391
• SMILES: c1(C(=O)C2CN(c3nc(c4oc5c(c4)cccc5)cnn3)CCC2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C(=O)C1CCCN(C1)c1nncc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C21H20N6O2/c1-26-10-8-22-20(26)19(28)15-6-4-9-27(13-15)21-24-16(12-23-25-21)18-11-14-5-2-3-7-17(14)29-18/h2-3,5,7-8,10-12,15H,4,6,9,13H2,1H3
• InChIKey: FGFDDOIONHJYLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzofuran-2-yl)-3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-1,2,4-triazine
• IUPAC Traditional name: 5-(1-benzofuran-2-yl)-3-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-1,2,4-triazine
• Synonyms: {1-[5-(1-benzofuran-2-yl)-1,2,4-triazin-3-yl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.547464
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4189417
• LogD (pH = 7.4): 2.434797
• Log P: 2.4350038
• Molar Refractivity: 109.8167 cm^3
• Polarizability: 42.69604 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.24
• LOG S: -4.8
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 4