{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 337176
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(ncc(s1)CN(C(c1ncncc1)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C18H20N4OS/c1-13(16-8-9-19-12-21-16)22(2)11-14-10-20-18(24-14)15-6-4-5-7-17(15)23-3/h4-10,12-13H,11H2,1-3H3
• InChIKey: FJIZICVGRSEPSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: {[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-N-methyl-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9748609
• LogD (pH = 7.4): 2.9715362
• Log P: 3.0241725
• 摩尔折射率: 106.4066 cm^3
• 极化性: 37.594795 Å^3
• 极化表面积: 51.14 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: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.72
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 6