N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-(3-methoxyphenyl)-1,2,4-triazin-3-amine

• ChemBase编号: 662198
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1c(nncc1c1cc(OC)ccc1)NCCc1nc(cc(n1)C)C
• Canonical SMILES: COc1cccc(c1)c1cnnc(n1)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C18H20N6O/c1-12-9-13(2)22-17(21-12)7-8-19-18-23-16(11-20-24-18)14-5-4-6-15(10-14)25-3/h4-6,9-11H,7-8H2,1-3H3,(H,19,23,24)
• InChIKey: CWYDLLLEFRUSGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-(3-methoxyphenyl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-(3-methoxyphenyl)-1,2,4-triazin-3-amine
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-5-(3-methoxyphenyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.6682205
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7418482
• LogD (pH = 7.4): 1.75344
• Log P: 1.75359
• 摩尔折射率: 98.6228 cm^3
• 极化性: 37.20476 Å^3
• 极化表面积: 85.71 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: 6
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.74
• 极化表面积: 85.71 Å^2
• 可自由旋转的化学键: 5