{3-[2-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]propyl}dimethylamine

• ChemBase编号: 569756
• 分子式: C19H26N6OS
• 平均质量: 386.51434
• 单一同位素质量: 386.18888048
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(c2n(ccn2)CCCN(C)C)CCC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1cn2c(n1)scc2)C
• InChI: InChI=1S/C19H26N6OS/c1-22(2)7-4-9-23-10-6-20-17(23)15-5-3-8-24(13-15)18(26)16-14-25-11-12-27-19(25)21-16/h6,10-12,14-15H,3-5,7-9,13H2,1-2H3
• InChIKey: HBYVTJDXOIBUMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[2-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]propyl}dimethylamine
• IUPAC传统名: {3-[2-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-yl)imidazol-1-yl]propyl}dimethylamine
• 别名: (3-{2-[1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.87373
• LogD (pH = 7.4): -1.0602713
• Log P: 1.2095782
• 摩尔折射率: 118.8311 cm^3
• 极化性: 40.379395 Å^3
• 极化表面积: 58.67 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: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.27
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 6