(1-benzothiophen-2-ylmethyl)({[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine

• ChemBase ID: 832200
• Molecular Formular: C22H25N5OS2
• Molecular Mass: 439.5968
• Monoisotopic Mass: 439.15005245
• SMILES: c1(nc2n(c1CNCc1sc3c(c1)cccc3)ccs2)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1nc2n(c1CNCc1cc3c(s1)cccc3)ccs2
• InChI: InChI=1S/C22H25N5OS2/c1-25-7-4-8-26(10-9-25)21(28)20-18(27-11-12-29-22(27)24-20)15-23-14-17-13-16-5-2-3-6-19(16)30-17/h2-3,5-6,11-13,23H,4,7-10,14-15H2,1H3
• InChIKey: NNYUWPVHCHTMBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzothiophen-2-ylmethyl)({[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• IUPAC Traditional name: (1-benzothiophen-2-ylmethyl)({[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• Synonyms: (1-benzothien-2-ylmethyl)({6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7277616
• LogD (pH = 7.4): 1.6484014
• Log P: 2.5954602
• Molar Refractivity: 133.79 cm^3
• Polarizability: 47.621002 Å^3
• Polar Surface Area: 52.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.86
• LOG S: -4.05
• Polar Surface Area: 52.88 Å^2
• Rotatable Bonds: 5