2-methyl-N-{2-methyl-1,1-dioxo-2H,3H,4H-1λ6-thieno[2,3-e][1,2]thiazin-4-yl}imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 573005
• 分子式: C16H16N4O3S2
• 平均质量: 376.45324
• 单一同位素质量: 376.06638239
• SMILES: S1(=O)(=O)c2c(C(CN1C)NC(=O)c1cn3c(nc(c3)C)cc1)scc2
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)NC1CN(C)S(=O)(=O)c2c1scc2
• InChI: InChI=1S/C16H16N4O3S2/c1-10-7-20-8-11(3-4-14(20)17-10)16(21)18-12-9-19(2)25(22,23)13-5-6-24-15(12)13/h3-8,12H,9H2,1-2H3,(H,18,21)
• InChIKey: BOCFEZFJTJLFOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-methyl-1,1-dioxo-2H,3H,4H-1λ^6-thieno[2,3-e][1,2]thiazin-4-yl}imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-methyl-N-{2-methyl-1,1-dioxo-3H,4H-1λ^6-thieno[2,3-e][1,2]thiazin-4-yl}imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-methyl-N-(2-methyl-1,1-dioxido-3,4-dihydro-2H-thieno[2,3-e][1,2]thiazin-4-yl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.023752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11019756
• LogD (pH = 7.4): 0.5233172
• Log P: 0.5442155
• 摩尔折射率: 95.658 cm^3
• 极化性: 36.331383 Å^3
• 极化表面积: 83.78 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: 1
• Log P: 1.31
• LOG S: -3.06
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 2