5-({[(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: 763394
• 分子式: C22H26N6OS
• 平均质量: 422.54644
• 单一同位素质量: 422.18888048
• SMILES: c1(nc2n(c1CNCc1c([nH]nc1C)C)ccs2)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CNCc1c(C)n[nH]c1C)ccs2)CCc1ccccc1
• InChI: InChI=1S/C22H26N6OS/c1-15-18(16(2)26-25-15)13-23-14-19-20(24-22-28(19)11-12-30-22)21(29)27(3)10-9-17-7-5-4-6-8-17/h4-8,11-12,23H,9-10,13-14H2,1-3H3,(H,25,26)
• InChIKey: RQROTUJODWFBSE-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 15.049404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3371252
• LogD (pH = 7.4): 1.9684862
• Log P: 2.3281665
• 摩尔折射率: 132.5465 cm^3
• 极化性: 45.067276 Å^3
• 极化表面积: 78.32 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: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -4.34
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 8