4-hydroxy-2-(pyridin-2-yl)-N-[1-(thiophen-3-yl)propan-2-yl]pyrimidine-5-carboxamide

• ChemBase编号: 421777
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: n1c(c(C(=O)NC(Cc2cscc2)C)cnc1c1ncccc1)O
• Canonical SMILES: CC(NC(=O)c1cnc(nc1O)c1ccccn1)Cc1cscc1
• InChI: InChI=1S/C17H16N4O2S/c1-11(8-12-5-7-24-10-12)20-16(22)13-9-19-15(21-17(13)23)14-4-2-3-6-18-14/h2-7,9-11H,8H2,1H3,(H,20,22)(H,19,21,23)
• InChIKey: UTPGHMAJZMXQDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-(pyridin-2-yl)-N-[1-(thiophen-3-yl)propan-2-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(pyridin-2-yl)-N-[1-(thiophen-3-yl)propan-2-yl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[1-methyl-2-(3-thienyl)ethyl]-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.622047
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7096925
• LogD (pH = 7.4): 3.7094748
• Log P: 3.7097282
• 摩尔折射率: 102.7662 cm^3
• 极化性: 35.156704 Å^3
• 极化表面积: 88.0 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: 2
• Log P: 2.26
• LOG S: -3.61
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5