2-methyl-4-(5-{[(pyrazin-2-yl)amino]methyl}thiophen-2-yl)but-3-yn-2-ol

• ChemBase编号: 455178
• 分子式: C14H15N3OS
• 平均质量: 273.3534
• 单一同位素质量: 273.09358312
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CNc1nccnc1
• Canonical SMILES: CC(C#Cc1ccc(s1)CNc1nccnc1)(O)C
• InChI: InChI=1S/C14H15N3OS/c1-14(2,18)6-5-11-3-4-12(19-11)9-17-13-10-15-7-8-16-13/h3-4,7-8,10,18H,9H2,1-2H3,(H,16,17)
• InChIKey: ZCKIJQOCZBXQQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(5-{[(pyrazin-2-yl)amino]methyl}thiophen-2-yl)but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-{5-[(pyrazin-2-ylamino)methyl]thiophen-2-yl}but-3-yn-2-ol
• 别名: 2-methyl-4-{5-[(2-pyrazinylamino)methyl]-2-thienyl}-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.649161
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7784413
• LogD (pH = 7.4): 1.7785745
• Log P: 1.7785765
• 摩尔折射率: 75.0429 cm^3
• 极化性: 28.49877 Å^3
• 极化表面积: 58.04 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: 3
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.15
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5