N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 385019
• 分子式: C16H19N7
• 平均质量: 309.36896
• 单一同位素质量: 309.17019364
• SMILES: c1(nc(cc(n1)C)NCCc1n(cnn1)CC)c1cnccc1
• Canonical SMILES: CCn1cnnc1CCNc1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C16H19N7/c1-3-23-11-19-22-15(23)6-8-18-14-9-12(2)20-16(21-14)13-5-4-7-17-10-13/h4-5,7,9-11H,3,6,8H2,1-2H3,(H,18,20,21)
• InChIKey: ISGPNBPJHMOKFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-6-methyl-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4077186
• LogD (pH = 7.4): 0.93549836
• Log P: 0.94891936
• 摩尔折射率: 102.5306 cm^3
• 极化性: 33.5544 Å^3
• 极化表面积: 81.41 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: 1
• Log P: 0.76
• LOG S: -2.1
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6