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

• ChemBase编号: 518047
• 分子式: C18H14ClN5OS
• 平均质量: 383.85466
• 单一同位素质量: 383.06075877
• SMILES: n12c(C(=O)N(Cc3nccnc3)C)csc1nc(c2)c1c(Cl)cccc1
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1ccccc1Cl)Cc1cnccn1
• InChI: InChI=1S/C18H14ClN5OS/c1-23(9-12-8-20-6-7-21-12)17(25)16-11-26-18-22-15(10-24(16)18)13-4-2-3-5-14(13)19/h2-8,10-11H,9H2,1H3
• InChIKey: AOGJHBIPUDGCNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-methyl-N-(pyrazin-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-methyl-N-(pyrazin-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-chlorophenyl)-N-methyl-N-(2-pyrazinylmethyl)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): 2.0175686
• LogD (pH = 7.4): 2.0189471
• Log P: 2.0189648
• 摩尔折射率: 111.6073 cm^3
• 极化性: 39.14009 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: 1.97
• LOG S: -4.45
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4