2-{1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase ID: 709639
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(c2nc(c3oc(cc3)C)cnn2)CCC1
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H20N6O/c1-13-8-9-18(27-13)17-11-21-25-20(24-17)26-10-4-5-14(12-26)19-22-15-6-2-3-7-16(15)23-19/h2-3,6-9,11,14H,4-5,10,12H2,1H3,(H,22,23)
• InChIKey: GINITYNXBHTUQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]piperidin-3-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]piperidin-3-yl}-1H-1,3-benzodiazole
• Synonyms: 2-{1-[5-(5-methyl-2-furyl)-1,2,4-triazin-3-yl]-3-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.277651
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4746919
• LogD (pH = 7.4): 2.9714506
• Log P: 2.9846115
• Molar Refractivity: 104.2584 cm^3
• Polarizability: 40.7109 Å^3
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.74
• LOG S: -6.31
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 3