N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 756139
• 分子式: C15H16N4O4S
• 平均质量: 348.37694
• 单一同位素质量: 348.08922601
• SMILES: S1(=O)(=O)CC(CNC(=O)c2c(nc(nc2)c2cnccc2)O)CC1
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H16N4O4S/c20-14(18-6-10-3-5-24(22,23)9-10)12-8-17-13(19-15(12)21)11-2-1-4-16-7-11/h1-2,4,7-8,10H,3,5-6,9H2,(H,18,20)(H,17,19,21)
• InChIKey: VZUWMZSZIQSVSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.751915
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.13893437
• LogD (pH = 7.4): 0.14662687
• Log P: 0.14691712
• 摩尔折射率: 98.1942 cm^3
• 极化性: 34.10319 Å^3
• 极化表面积: 122.14 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: 2
• Log P: -0.75
• LOG S: -2.41
• 极化表面积: 122.14 Å^2
• 可自由旋转的化学键: 4