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

• ChemBase编号: 617627
• 分子式: C21H27N5OS2
• 平均质量: 429.60198
• 单一同位素质量: 429.16570251
• SMILES: c1(nc2n(c1CNCc1cc(SC)ccc1)ccs2)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CSc1cccc(c1)CNCc1c(nc2n1ccs2)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C21H27N5OS2/c1-24-7-4-8-25(10-9-24)20(27)19-18(26-11-12-29-21(26)23-19)15-22-14-16-5-3-6-17(13-16)28-2/h3,5-6,11-13,22H,4,7-10,14-15H2,1-2H3
• InChIKey: WZZUKQHMQQEYER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}({[3-(methylsulfanyl)phenyl]methyl})amine
• IUPAC传统名: {[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}({[3-(methylsulfanyl)phenyl]methyl})amine
• 别名: ({6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[3-(methylthio)benzyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1515136
• LogD (pH = 7.4): 1.2347115
• Log P: 2.215213
• 摩尔折射率: 133.4247 cm^3
• 极化性: 46.34306 Å^3
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.5
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 5