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

• ChemBase编号: 710893
• 分子式: C14H13N5O3S2
• 平均质量: 363.41472
• 单一同位素质量: 363.0459813
• SMILES: S1(=O)(=O)c2c(C(CN1C)NC(=O)c1nn3c(c1)nccc3)scc2
• Canonical SMILES: O=C(c1nn2c(c1)nccc2)NC1CN(C)S(=O)(=O)c2c1scc2
• InChI: InChI=1S/C14H13N5O3S2/c1-18-8-10(13-11(3-6-23-13)24(18,21)22)16-14(20)9-7-12-15-4-2-5-19(12)17-9/h2-7,10H,8H2,1H3,(H,16,20)
• InChIKey: TXAZIOUOJXIIKH-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}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{2-methyl-1,1-dioxo-3H,4H-1λ^6-thieno[2,3-e][1,2]thiazin-4-yl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-(2-methyl-1,1-dioxido-3,4-dihydro-2H-thieno[2,3-e][1,2]thiazin-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6793785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6921184
• LogD (pH = 7.4): 0.69211864
• Log P: 0.6921188
• 摩尔折射率: 98.5317 cm^3
• 极化性: 33.74109 Å^3
• 极化表面积: 96.67 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: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.96
• 极化表面积: 96.67 Å^2
• 可自由旋转的化学键: 2