2-[4-(5-phenyl-1,2,4-triazin-3-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole

• ChemBase ID: 557297
• Molecular Formular: C21H20N6S
• Molecular Mass: 388.4887
• Monoisotopic Mass: 388.14701567
• SMILES: c1(nc2c(s1)cccc2)N1CCN(c2nc(cnn2)c2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)c1cnnc(n1)N1CCCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H20N6S/c1-2-7-16(8-3-1)18-15-22-25-20(23-18)26-11-6-12-27(14-13-26)21-24-17-9-4-5-10-19(17)28-21/h1-5,7-10,15H,6,11-14H2
• InChIKey: QNTIZQYGYLLYRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5-phenyl-1,2,4-triazin-3-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole
• IUPAC Traditional name: 2-[4-(5-phenyl-1,2,4-triazin-3-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole
• Synonyms: 2-[4-(5-phenyl-1,2,4-triazin-3-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.511988
• LogD (pH = 7.4): 4.5125394
• Log P: 4.5125465
• Molar Refractivity: 113.6824 cm^3
• Polarizability: 44.265934 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.34
• LOG S: -5.8
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 3