5-({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 332187
• 分子式: C24H30N6OS
• 平均质量: 450.5996
• 单一同位素质量: 450.22018061
• SMILES: c1(nc2n(c1CNCc1c(n(nc1C)CC)C)ccs2)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CCn1nc(c(c1C)CNCc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C24H30N6OS/c1-5-30-18(3)20(17(2)27-30)15-25-16-21-22(26-24-29(21)13-14-32-24)23(31)28(4)12-11-19-9-7-6-8-10-19/h6-10,13-14,25H,5,11-12,15-16H2,1-4H3
• InChIKey: DAINGLHUMIHQBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: 5-({[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino}methyl)-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: 5-({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82915133
• LogD (pH = 7.4): 2.4557369
• Log P: 2.8086505
• 摩尔折射率: 152.5111 cm^3
• 极化性: 48.665882 Å^3
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.93
• LOG S: -5.25
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 8