5-{1-[1-(4-methylpyridin-2-yl)propyl]-1H-1,2,3-triazol-4-yl}-2-(thiophen-2-yl)pyrimidine

• ChemBase编号: 818846
• 分子式: C19H18N6S
• 平均质量: 362.45142
• 单一同位素质量: 362.13136561
• SMILES: n1(nnc(c1)c1cnc(nc1)c1sccc1)C(c1nccc(c1)C)CC
• Canonical SMILES: CCC(n1nnc(c1)c1cnc(nc1)c1cccs1)c1nccc(c1)C
• InChI: InChI=1S/C19H18N6S/c1-3-17(15-9-13(2)6-7-20-15)25-12-16(23-24-25)14-10-21-19(22-11-14)18-5-4-8-26-18/h4-12,17H,3H2,1-2H3
• InChIKey: PMUYLYCMKAWRIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[1-(4-methylpyridin-2-yl)propyl]-1H-1,2,3-triazol-4-yl}-2-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 5-{1-[1-(4-methylpyridin-2-yl)propyl]-1,2,3-triazol-4-yl}-2-(thiophen-2-yl)pyrimidine
• 别名: 5-{1-[1-(4-methylpyridin-2-yl)propyl]-1H-1,2,3-triazol-4-yl}-2-(2-thienyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9277763
• LogD (pH = 7.4): 4.0873246
• Log P: 4.0898247
• 摩尔折射率: 123.0405 cm^3
• 极化性: 40.288578 Å^3
• 极化表面积: 69.38 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: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.84
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 5