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

• ChemBase编号: 699389
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: n1(c(nc(n1)C)c1cnc(nc1)NCC)c1c(OC)cccc1
• Canonical SMILES: CCNc1ncc(cn1)c1nc(nn1c1ccccc1OC)C
• InChI: InChI=1S/C16H18N6O/c1-4-17-16-18-9-12(10-19-16)15-20-11(2)21-22(15)13-7-5-6-8-14(13)23-3/h5-10H,4H2,1-3H3,(H,17,18,19)
• InChIKey: NSAXQEKOJXTXEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.536483
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2516048
• LogD (pH = 7.4): 2.251816
• Log P: 2.251819
• 摩尔折射率: 101.3357 cm^3
• 极化性: 34.111885 Å^3
• 极化表面积: 77.75 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: 1
• Log P: 3.09
• LOG S: -4.1
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 5