N-ethyl-5-[3-(2-phenylethyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine

• ChemBase编号: 463124
• 分子式: C21H21N7
• 平均质量: 371.43834
• 单一同位素质量: 371.18584371
• SMILES: n1(c(nc(n1)CCc1ccccc1)c1cnc(nc1)NCC)c1ncccc1
• Canonical SMILES: CCNc1ncc(cn1)c1nc(nn1c1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C21H21N7/c1-2-22-21-24-14-17(15-25-21)20-26-18(12-11-16-8-4-3-5-9-16)27-28(20)19-10-6-7-13-23-19/h3-10,13-15H,2,11-12H2,1H3,(H,22,24,25)
• InChIKey: QAIYWSDVDVGNMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.516706
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.066617
• LogD (pH = 7.4): 4.0668645
• Log P: 4.0668674
• 摩尔折射率: 122.352 cm^3
• 极化性: 41.38856 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.68
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 7