6-(4-chlorophenyl)-N-methyl-N-(pyrimidin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 583918
• 分子式: C18H14ClN5OS
• 平均质量: 383.85466
• 单一同位素质量: 383.06075877
• SMILES: n12c(C(=O)N(Cc3ncncc3)C)csc1nc(c2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1cn2c(n1)scc2C(=O)N(Cc1ccncn1)C
• InChI: InChI=1S/C18H14ClN5OS/c1-23(8-14-6-7-20-11-21-14)17(25)16-10-26-18-22-15(9-24(16)18)12-2-4-13(19)5-3-12/h2-7,9-11H,8H2,1H3
• InChIKey: NSEYJGWUKFYQKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-chlorophenyl)-N-methyl-N-(pyrimidin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-chlorophenyl)-N-methyl-N-(pyrimidin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-chlorophenyl)-N-methyl-N-(4-pyrimidinylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5291789
• LogD (pH = 7.4): 2.530779
• Log P: 2.5307994
• 摩尔折射率: 112.5854 cm^3
• 极化性: 39.130257 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -4.69
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4