ethyl(pyridin-2-ylmethyl){[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 651285
• 分子式: C17H18N4S
• 平均质量: 310.41662
• 单一同位素质量: 310.1252176
• SMILES: c1(c2sccc2)ncc(cn1)CN(Cc1ncccc1)CC
• Canonical SMILES: CCN(Cc1ccccn1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C17H18N4S/c1-2-21(13-15-6-3-4-8-18-15)12-14-10-19-17(20-11-14)16-7-5-9-22-16/h3-11H,2,12-13H2,1H3
• InChIKey: KLOUVYUZUXHKSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(pyridin-2-ylmethyl){[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: ethyl(pyridin-2-ylmethyl){[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine
• 别名: N-(pyridin-2-ylmethyl)-N-{[2-(2-thienyl)pyrimidin-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9249148
• LogD (pH = 7.4): 2.9184458
• Log P: 2.9706423
• 摩尔折射率: 100.2481 cm^3
• 极化性: 35.07729 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -1.37
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 6