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

• ChemBase编号: 841019
• 分子式: C16H18N4O4S
• 平均质量: 362.40352
• 单一同位素质量: 362.10487608
• SMILES: S1(=O)(=O)CC(N(C(=O)c2c(nc(nc2)c2cnccc2)O)CC)CC1
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1cccnc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H18N4O4S/c1-2-20(12-5-7-25(23,24)10-12)16(22)13-9-18-14(19-15(13)21)11-4-3-6-17-8-11/h3-4,6,8-9,12H,2,5,7,10H2,1H3,(H,18,19,21)
• InChIKey: XDPHACPZMBEBHQ-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-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-4-hydroxy-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.739073
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.59789395
• LogD (pH = 7.4): 0.6055737
• Log P: 0.60586977
• 摩尔折射率: 102.4423 cm^3
• 极化性: 35.932682 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: -1.12
• LOG S: -2.2
• 极化表面积: 113.35 Å^2
• 可自由旋转的化学键: 4