N-(2-hydroxyethyl)-6-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 641579
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c1(n2c(nc1C)scc2)C(=O)N(Cc1c(n(nc1C)C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1c(C)nc2n1ccs2)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H21N5O2S/c1-10-13(12(3)19(4)18-10)9-20(5-7-22)15(23)14-11(2)17-16-21(14)6-8-24-16/h6,8,22H,5,7,9H2,1-4H3
• InChIKey: BDSJBVUXMVRVFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-6-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-6-methyl-N-[(trimethylpyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: N-(2-hydroxyethyl)-6-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06711646
• LogD (pH = 7.4): -0.06425939
• Log P: -0.06422289
• 摩尔折射率: 116.4027 cm^3
• 极化性: 34.488373 Å^3
• 极化表面积: 75.66 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: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.27
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 5