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

• ChemBase编号: 700137
• 分子式: C21H24N6OS
• 平均质量: 408.51986
• 单一同位素质量: 408.17323042
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1n[nH]cc1)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C)Cc1n[nH]cc1
• InChI: InChI=1S/C21H24N6OS/c1-25(14-17-8-10-22-24-17)15-18-19(23-21-27(18)12-13-29-21)20(28)26(2)11-9-16-6-4-3-5-7-16/h3-8,10,12-13H,9,11,14-15H2,1-2H3,(H,22,24)
• InChIKey: LXDZZAFWEXCBEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.190951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.012369
• LogD (pH = 7.4): 2.4519408
• Log P: 2.4617548
• 摩尔折射率: 127.5778 cm^3
• 极化性: 43.386387 Å^3
• 极化表面积: 69.53 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: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.59
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 8