methyl({[2-(pyridin-2-yl)pyrimidin-5-yl]methyl})[1-(thiophen-2-yl)ethyl]amine

• ChemBase编号: 449501
• 分子式: C17H18N4S
• 平均质量: 310.41662
• 单一同位素质量: 310.1252176
• SMILES: c1(ncc(CN(C(c2sccc2)C)C)cn1)c1ncccc1
• Canonical SMILES: CN(C(c1cccs1)C)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C17H18N4S/c1-13(16-7-5-9-22-16)21(2)12-14-10-19-17(20-11-14)15-6-3-4-8-18-15/h3-11,13H,12H2,1-2H3
• InChIKey: LRFQHDODZWQOKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(pyridin-2-yl)pyrimidin-5-yl]methyl})[1-(thiophen-2-yl)ethyl]amine
• IUPAC传统名: methyl({[2-(pyridin-2-yl)pyrimidin-5-yl]methyl})[1-(thiophen-2-yl)ethyl]amine
• 别名: N-methyl-N-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1-(2-thienyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2333448
• LogD (pH = 7.4): 2.9744925
• Log P: 3.530822
• 摩尔折射率: 100.0685 cm^3
• 极化性: 35.067528 Å^3
• 极化表面积: 41.91 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: 0
• Log P: 2.89
• LOG S: -2.92
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5