1-[5-(azepan-1-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carbonyl]-4-methyl-1,4-diazepane

• ChemBase ID: 783556
• Molecular Formular: C19H29N5OS
• Molecular Mass: 375.53146
• Monoisotopic Mass: 375.20928157
• SMILES: c1(c(n2c(n1)scc2)CN1CCCCCC1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1nc2n(c1CN1CCCCCC1)ccs2
• InChI: InChI=1S/C19H29N5OS/c1-21-7-6-10-23(12-11-21)18(25)17-16(24-13-14-26-19(24)20-17)15-22-8-4-2-3-5-9-22/h13-14H,2-12,15H2,1H3
• InChIKey: AEAVSAIAYIWODQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8120303
• LogD (pH = 7.4): 0.5852763
• Log P: 1.5405055
• Molar Refractivity: 118.0909 cm^3
• Polarizability: 40.35519 Å^3
• Polar Surface Area: 44.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.89
• LOG S: -1.26
• Polar Surface Area: 44.09 Å^2
• Rotatable Bonds: 3