4-(4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-5-methyl-2-oxopiperazin-1-yl)benzonitrile

• ChemBase编号: 517893
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(=O)N(CC1C)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C18H15N5O2S/c1-12-9-23(14-4-2-13(8-19)3-5-14)16(24)11-22(12)17(25)15-10-21-6-7-26-18(21)20-15/h2-7,10,12H,9,11H2,1H3
• InChIKey: HLJVBMJYXXZZDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-5-methyl-2-oxopiperazin-1-yl)benzonitrile
• IUPAC传统名: 4-(4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-5-methyl-2-oxopiperazin-1-yl)benzonitrile
• 别名: 4-[4-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-5-methyl-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 14.276467
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3545597
• LogD (pH = 7.4): 1.3545905
• Log P: 1.354591
• 摩尔折射率: 107.6614 cm^3
• 极化性: 35.980473 Å^3
• 极化表面积: 81.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.85
• 极化表面积: 81.71 Å^2
• 可自由旋转的化学键: 2