2-ethyl-5-[1-ethyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]pyrimidine

• ChemBase编号: 722605
• 分子式: C15H16N6
• 平均质量: 280.32774
• 单一同位素质量: 280.14364454
• SMILES: n1c(n(nc1c1ccncc1)CC)c1cnc(nc1)CC
• Canonical SMILES: CCn1nc(nc1c1cnc(nc1)CC)c1ccncc1
• InChI: InChI=1S/C15H16N6/c1-3-13-17-9-12(10-18-13)15-19-14(20-21(15)4-2)11-5-7-16-8-6-11/h5-10H,3-4H2,1-2H3
• InChIKey: YQCKIIMYBLBUFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-[1-ethyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]pyrimidine
• IUPAC传统名: 2-ethyl-5-[2-ethyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]pyrimidine
• 别名: 2-ethyl-5-(1-ethyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4301336
• LogD (pH = 7.4): 2.4312804
• Log P: 2.431295
• 摩尔折射率: 113.1555 cm^3
• 极化性: 31.332365 Å^3
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.04
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 4