[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl){[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

• ChemBase编号: 606604
• 分子式: C20H27N5OS2
• 平均质量: 417.59128
• 单一同位素质量: 417.16570251
• SMILES: c1(c(n2c(n1)scc2)CN(C(c1nc(sc1C)C)C)C)C(=O)N1CCCCC1
• Canonical SMILES: CC(c1nc(sc1C)C)N(Cc1c(nc2n1ccs2)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C20H27N5OS2/c1-13(17-14(2)28-15(3)21-17)23(4)12-16-18(22-20-25(16)10-11-27-20)19(26)24-8-6-5-7-9-24/h10-11,13H,5-9,12H2,1-4H3
• InChIKey: BTJLYTXZFYFHNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl){[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl){[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• 别名: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-{[6-(1-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.303571
• LogD (pH = 7.4): 2.9705863
• Log P: 2.991285
• 摩尔折射率: 125.8641 cm^3
• 极化性: 43.108185 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.09
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5