N-{2-methyl-1,1-dioxo-2H,3H,4H-1λ6-thieno[2,3-e][1,2]thiazin-4-yl}-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 743531
• 分子式: C15H18N4O3S2
• 平均质量: 366.45842
• 单一同位素质量: 366.08203246
• SMILES: S1(=O)(=O)c2c(C(CN1C)NC(=O)c1cnc(nc1)C(C)C)scc2
• Canonical SMILES: O=C(c1cnc(nc1)C(C)C)NC1CN(C)S(=O)(=O)c2c1scc2
• InChI: InChI=1S/C15H18N4O3S2/c1-9(2)14-16-6-10(7-17-14)15(20)18-11-8-19(3)24(21,22)12-4-5-23-13(11)12/h4-7,9,11H,8H2,1-3H3,(H,18,20)
• InChIKey: ULZYWTJOMCNSDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-1,1-dioxo-2H,3H,4H-1λ^6-thieno[2,3-e][1,2]thiazin-4-yl}-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-isopropyl-N-{2-methyl-1,1-dioxo-3H,4H-1λ^6-thieno[2,3-e][1,2]thiazin-4-yl}pyrimidine-5-carboxamide
• 别名: 2-isopropyl-N-(2-methyl-1,1-dioxido-3,4-dihydro-2H-thieno[2,3-e][1,2]thiazin-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.950406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4192803
• LogD (pH = 7.4): 1.4192874
• Log P: 1.4192886
• 摩尔折射率: 91.6782 cm^3
• 极化性: 35.283463 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.57
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 3