3-(5-{[4-(4-amino-5-methylpyrimidin-2-yl)piperazin-1-yl]methyl}thiophen-2-yl)prop-2-yn-1-ol

• ChemBase编号: 585068
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: n1c(N2CCN(Cc3sc(C#CCO)cc3)CC2)ncc(c1N)C
• Canonical SMILES: OCC#Cc1ccc(s1)CN1CCN(CC1)c1ncc(c(n1)N)C
• InChI: InChI=1S/C17H21N5OS/c1-13-11-19-17(20-16(13)18)22-8-6-21(7-9-22)12-15-5-4-14(24-15)3-2-10-23/h4-5,11,23H,6-10,12H2,1H3,(H2,18,19,20)
• InChIKey: FUSNIKPFQUBYCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[4-(4-amino-5-methylpyrimidin-2-yl)piperazin-1-yl]methyl}thiophen-2-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[4-(4-amino-5-methylpyrimidin-2-yl)piperazin-1-yl]methyl}thiophen-2-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[4-(4-amino-5-methylpyrimidin-2-yl)piperazin-1-yl]methyl}-2-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.009582
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.22355963
• LogD (pH = 7.4): 2.2381086
• Log P: 2.438926
• 摩尔折射率: 96.9365 cm^3
• 极化性: 35.890423 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 0.5
• LOG S: -1.12
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5