6-chloro-2-[4-(pyrimidin-4-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole

• ChemBase ID: 733143
• Molecular Formular: C16H16ClN5S
• Molecular Mass: 345.84974
• Monoisotopic Mass: 345.08149422
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1CCN(c2ncncc2)CCC1
• Canonical SMILES: Clc1ccc2c(c1)sc(n2)N1CCCN(CC1)c1ccncn1
• InChI: InChI=1S/C16H16ClN5S/c17-12-2-3-13-14(10-12)23-16(20-13)22-7-1-6-21(8-9-22)15-4-5-18-11-19-15/h2-5,10-11H,1,6-9H2
• InChIKey: ARYISBJHNWGGIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-[4-(pyrimidin-4-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole
• IUPAC Traditional name: 6-chloro-2-[4-(pyrimidin-4-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole
• Synonyms: 6-chloro-2-(4-pyrimidin-4-yl-1,4-diazepan-1-yl)-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.78936
• LogD (pH = 7.4): 3.9759212
• Log P: 3.978957
• Molar Refractivity: 94.2272 cm^3
• Polarizability: 36.04126 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.46
• LOG S: -5.05
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 2