{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}(thiophen-3-ylmethyl)amine

• ChemBase编号: 572818
• 分子式: C19H28N4S
• 平均质量: 344.51742
• 单一同位素质量: 344.20346792
• SMILES: c1(nc(c(cn1)C(NCc1cscc1)C)C)N1CCCCCCC1
• Canonical SMILES: CC(c1cnc(nc1C)N1CCCCCCC1)NCc1cscc1
• InChI: InChI=1S/C19H28N4S/c1-15(20-12-17-8-11-24-14-17)18-13-21-19(22-16(18)2)23-9-6-4-3-5-7-10-23/h8,11,13-15,20H,3-7,9-10,12H2,1-2H3
• InChIKey: VZDQPSHHBNAVMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}(thiophen-3-ylmethyl)amine
• IUPAC传统名: {1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}(thiophen-3-ylmethyl)amine
• 别名: 1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]-N-(3-thienylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4840947
• LogD (pH = 7.4): 3.1931155
• Log P: 4.187278
• 摩尔折射率: 102.4176 cm^3
• 极化性: 38.891647 Å^3
• 极化表面积: 41.05 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: 1
• Log P: 3.83
• LOG S: -4.87
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5