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

• ChemBase编号: 589272
• 分子式: C15H16N4O4S2
• 平均质量: 380.44194
• 单一同位素质量: 380.06129701
• SMILES: S1(=O)(=O)c2c(C(NC(=O)c3c(nc(nc3)C3CC3)O)CN1C)scc2
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)NC1CN(C)S(=O)(=O)c2c1scc2
• InChI: InChI=1S/C15H16N4O4S2/c1-19-7-10(12-11(4-5-24-12)25(19,22)23)17-14(20)9-6-16-13(8-2-3-8)18-15(9)21/h4-6,8,10H,2-3,7H2,1H3,(H,17,20)(H,16,18,21)
• InChIKey: DEYZTDYVTPIDPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-hydroxy-N-{2-methyl-1,1-dioxo-2H,3H,4H-1λ^6-thieno[2,3-e][1,2]thiazin-4-yl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-hydroxy-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-cyclopropyl-4-hydroxy-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: 10.883747
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9457752
• LogD (pH = 7.4): 1.9456406
• Log P: 1.945779
• 摩尔折射率: 92.1704 cm^3
• 极化性: 35.245594 Å^3
• 极化表面积: 112.49 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: 6
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.49
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 3