6-methyl-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 640687
• 分子式: C17H15N5O2S
• 平均质量: 353.3983
• 单一同位素质量: 353.09464575
• SMILES: c1(n2c(nc1C)scc2)C(=O)NCCn1c(=O)c2c(cn1)cccc2
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C17H15N5O2S/c1-11-14(21-8-9-25-17(21)20-11)15(23)18-6-7-22-16(24)13-5-3-2-4-12(13)10-19-22/h2-5,8-10H,6-7H2,1H3,(H,18,23)
• InChIKey: XBBYGUISIUNAGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: 6-methyl-N-[2-(1-oxophthalazin-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: 6-methyl-N-[2-(1-oxophthalazin-2(1H)-yl)ethyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.760536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96011823
• LogD (pH = 7.4): 0.9609676
• Log P: 0.96097845
• 摩尔折射率: 107.0617 cm^3
• 极化性: 34.59194 Å^3
• 极化表面积: 79.07 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.91
• 极化表面积: 81.29 Å^2
• 可自由旋转的化学键: 4