1-[5-(1H-imidazol-2-yl)imidazo[2,1-b][1,3]thiazole-6-carbonyl]-4-methyl-1,4-diazepane

• ChemBase ID: 480708
• Molecular Formular: C15H18N6OS
• Molecular Mass: 330.40802
• Monoisotopic Mass: 330.12628023
• SMILES: c1(c(n2c(n1)scc2)c1ncc[nH]1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1nc2n(c1c1[nH]ccn1)ccs2
• InChI: InChI=1S/C15H18N6OS/c1-19-5-2-6-20(8-7-19)14(22)11-12(13-16-3-4-17-13)21-9-10-23-15(21)18-11/h3-4,9-10H,2,5-8H2,1H3,(H,16,17)
• InChIKey: CTAXCLIOCLTIQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(1H-imidazol-2-yl)imidazo[2,1-b][1,3]thiazole-6-carbonyl]-4-methyl-1,4-diazepane
• IUPAC Traditional name: 1-[5-(1H-imidazol-2-yl)imidazo[2,1-b][1,3]thiazole-6-carbonyl]-4-methyl-1,4-diazepane
• Synonyms: 5-(1H-imidazol-2-yl)-6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.623961
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2848563
• LogD (pH = 7.4): -0.3500301
• Log P: 0.21047416
• Molar Refractivity: 110.8616 cm^3
• Polarizability: 33.78153 Å^3
• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.73
• LOG S: -2.23
• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 2