{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 665992
• 分子式: C21H24N6OS
• 平均质量: 408.51986
• 单一同位素质量: 408.17323042
• SMILES: c1(nc2n(c1CNCc1nc3n(c1)ccs3)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCc1cn3c(n1)scc3)cccc2C)N1CCCCC1
• InChI: InChI=1S/C21H24N6OS/c1-15-6-5-9-27-17(13-22-12-16-14-26-10-11-29-21(26)23-16)18(24-19(15)27)20(28)25-7-3-2-4-8-25/h5-6,9-11,14,22H,2-4,7-8,12-13H2,1H3
• InChIKey: HOKFZJPWEQEBGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {imidazo[2,1-b][1,3]thiazol-6-ylmethyl}({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: {imidazo[2,1-b][1,3]thiazol-6-ylmethyl}({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: (imidazo[2,1-b][1,3]thiazol-6-ylmethyl){[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47009614
• LogD (pH = 7.4): 1.7845056
• Log P: 1.9114796
• 摩尔折射率: 126.2897 cm^3
• 极化性: 42.826733 Å^3
• 极化表面积: 66.94 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: 6
• 质子供体: 1
• Log P: 1.06
• LOG S: -4.82
• 极化表面积: 66.94 Å^2
• 可自由旋转的化学键: 5