2-({[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}(thiophen-3-ylmethyl)amino)butan-1-ol

• ChemBase编号: 359279
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: n1(c(CN(Cc2cscc2)C(CO)CC)ccc1)c1ncccn1
• Canonical SMILES: CCC(N(Cc1cccn1c1ncccn1)Cc1cscc1)CO
• InChI: InChI=1S/C18H22N4OS/c1-2-16(13-23)21(11-15-6-10-24-14-15)12-17-5-3-9-22(17)18-19-7-4-8-20-18/h3-10,14,16,23H,2,11-13H2,1H3
• InChIKey: LBTPMLBKNBNAMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}(thiophen-3-ylmethyl)amino)butan-1-ol
• IUPAC传统名: 2-({[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}(thiophen-3-ylmethyl)amino)butan-1-ol
• 别名: 2-[[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl](3-thienylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5075952
• LogD (pH = 7.4): 2.271835
• Log P: 3.3053484
• 摩尔折射率: 107.7944 cm^3
• 极化性: 37.28851 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.78
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8