N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 354185
• 分子式: C15H18N4O4S2
• 平均质量: 382.45782
• 单一同位素质量: 382.07694708
• SMILES: S1(=O)(=O)CC(N(C(=O)c2c(nc(c3nc(sc3)C)nc2)O)CC)CC1
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1csc(n1)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H18N4O4S2/c1-3-19(10-4-5-25(22,23)8-10)15(21)11-6-16-13(18-14(11)20)12-7-24-9(2)17-12/h6-7,10H,3-5,8H2,1-2H3,(H,16,18,20)
• InChIKey: UGZDJKKPZBTBDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.581339
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0189252
• LogD (pH = 7.4): 1.0186509
• Log P: 1.0189288
• 摩尔折射率: 103.8763 cm^3
• 极化性: 36.461037 Å^3
• 极化表面积: 113.35 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: 7
• 质子供体: 1
• Log P: -1.16
• LOG S: -2.31
• 极化表面积: 113.35 Å^2
• 可自由旋转的化学键: 4