4-hydroxy-N-[2-(5-methylthiophen-2-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 723274
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: n1c(c(C(=O)NCCc2sc(cc2)C)cnc1c1cnccc1)O
• Canonical SMILES: Cc1ccc(s1)CCNC(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C17H16N4O2S/c1-11-4-5-13(24-11)6-8-19-16(22)14-10-20-15(21-17(14)23)12-3-2-7-18-9-12/h2-5,7,9-10H,6,8H2,1H3,(H,19,22)(H,20,21,23)
• InChIKey: KYVZKCBXKHDSRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.751872
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.751138
• LogD (pH = 7.4): 3.7588305
• Log P: 3.7591207
• 摩尔折射率: 103.6702 cm^3
• 极化性: 35.073 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: 2.38
• LOG S: -3.71
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5