N-ethyl-4-hydroxy-N-(pyridin-4-ylmethyl)-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 375543
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c1(C(=O)N(Cc2ccncc2)CC)c(nc(nc1)c1sccc1)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1cccs1)Cc1ccncc1
• InChI: InChI=1S/C17H16N4O2S/c1-2-21(11-12-5-7-18-8-6-12)17(23)13-10-19-15(20-16(13)22)14-4-3-9-24-14/h3-10H,2,11H2,1H3,(H,19,20,22)
• InChIKey: SEYSIWWAWFVWDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-hydroxy-N-(pyridin-4-ylmethyl)-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-4-hydroxy-N-(pyridin-4-ylmethyl)-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: N-ethyl-4-hydroxy-N-(pyridin-4-ylmethyl)-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.664109
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0148056
• LogD (pH = 7.4): 3.1234374
• Log P: 3.1253219
• 摩尔折射率: 103.3938 cm^3
• 极化性: 35.166298 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.19
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5