N-[(1-methanesulfonylpiperidin-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 694677
• 分子式: C13H18N4O3S2
• 平均质量: 342.43702
• 单一同位素质量: 342.08203246
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCC1CN(S(=O)(=O)C)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C13H18N4O3S2/c1-22(19,20)17-4-2-3-10(8-17)7-14-12(18)11-9-16-5-6-21-13(16)15-11/h5-6,9-10H,2-4,7-8H2,1H3,(H,14,18)
• InChIKey: ROMDIYMMQYDMJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-{[1-(methylsulfonyl)-3-piperidinyl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.256129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49571794
• LogD (pH = 7.4): -0.4956863
• Log P: -0.49568582
• 摩尔折射率: 95.158 cm^3
• 极化性: 32.443325 Å^3
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.12
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 3