1-(4-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 708607
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(scc(c1)CN1CCN(c2ncccn2)CCC1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H20N4OS/c1-13(21)15-10-14(12-22-15)11-19-6-3-7-20(9-8-19)16-17-4-2-5-18-16/h2,4-5,10,12H,3,6-9,11H2,1H3
• InChIKey: TWBWSMFGZDIMSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-{4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.46272883
• LogD (pH = 7.4): 1.802812
• Log P: 1.9386467
• 摩尔折射率: 89.9177 cm^3
• 极化性: 33.527534 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.1
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4