N-[2-methoxy-2-(thiophen-2-yl)ethyl]-4,6-dimethylpyrimidin-2-amine

• ChemBase编号: 664628
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: c1(nc(cc(n1)C)C)NCC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)CNc1nc(C)cc(n1)C
• InChI: InChI=1S/C13H17N3OS/c1-9-7-10(2)16-13(15-9)14-8-11(17-3)12-5-4-6-18-12/h4-7,11H,8H2,1-3H3,(H,14,15,16)
• InChIKey: REQHIQBOCKSPNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-4,6-dimethylpyrimidin-2-amine
• IUPAC传统名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-4,6-dimethylpyrimidin-2-amine
• 别名: N-[2-methoxy-2-(2-thienyl)ethyl]-4,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.734626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9513124
• LogD (pH = 7.4): 2.1116922
• Log P: 2.114186
• 摩尔折射率: 74.2613 cm^3
• 极化性: 27.676891 Å^3
• 极化表面积: 47.04 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: 2.75
• LOG S: -3.47
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 5