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

• ChemBase编号: 530376
• 分子式: C21H24N6OS
• 平均质量: 408.51986
• 单一同位素质量: 408.17323042
• SMILES: c1(nc2n(c1CNCc1cn(nc1)C)ccs2)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: Cn1ncc(c1)CNCc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C21H24N6OS/c1-25(9-8-16-6-4-3-5-7-16)20(28)19-18(27-10-11-29-21(27)24-19)14-22-12-17-13-23-26(2)15-17/h3-7,10-11,13,15,22H,8-9,12,14H2,1-2H3
• InChIKey: ARNJRSRQFKMVHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-5-({[(1-methylpyrazol-4-yl)methyl]amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-5-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}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): 0.25581732
• LogD (pH = 7.4): 1.8311099
• Log P: 2.120911
• 摩尔折射率: 138.0213 cm^3
• 极化性: 43.305862 Å^3
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.51
• LOG S: -4.2
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 8