({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine

• ChemBase编号: 471829
• 分子式: C21H24N6OS
• 平均质量: 408.51986
• 单一同位素质量: 408.17323042
• SMILES: c1(nc2n(c1CNCc1nc3n(c(cc(c3)C)C)c1)ccs2)C(=O)N1CCCC1
• Canonical SMILES: Cc1cc(C)n2c(c1)nc(c2)CNCc1c(nc2n1ccs2)C(=O)N1CCCC1
• InChI: InChI=1S/C21H24N6OS/c1-14-9-15(2)27-13-16(23-18(27)10-14)11-22-12-17-19(20(28)25-5-3-4-6-25)24-21-26(17)7-8-29-21/h7-10,13,22H,3-6,11-12H2,1-2H3
• InChIKey: HWUNMAGHMGZBMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• IUPAC传统名: ({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• 别名: 1-(5,7-dimethylimidazo[1,2-a]pyridin-2-yl)-N-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.255527
• LogD (pH = 7.4): 1.5433043
• Log P: 1.6664722
• 摩尔折射率: 126.8384 cm^3
• 极化性: 42.75267 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: 0.99
• LOG S: -5.3
• 极化表面积: 66.94 Å^2
• 可自由旋转的化学键: 5