4-hydroxy-N-[2-(pyridin-2-ylsulfanyl)ethyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 833881
• 分子式: C16H14N4O2S2
• 平均质量: 358.43796
• 单一同位素质量: 358.05581771
• SMILES: n1c(c(C(=O)NCCSc2ncccc2)cnc1c1sccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccs1)NCCSc1ccccn1
• InChI: InChI=1S/C16H14N4O2S2/c21-15(18-7-9-24-13-5-1-2-6-17-13)11-10-19-14(20-16(11)22)12-4-3-8-23-12/h1-6,8,10H,7,9H2,(H,18,21)(H,19,20,22)
• InChIKey: CXGZZOZXZIUSFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.6761875
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.628515
• LogD (pH = 7.4): 3.63186
• Log P: 3.6321294
• 摩尔折射率: 106.5005 cm^3
• 极化性: 36.399 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.86
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 6