N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-2,5,6-trimethylpyrimidin-4-amine

• ChemBase编号: 412568
• 分子式: C13H20N6O
• 平均质量: 276.3375
• 单一同位素质量: 276.16985929
• SMILES: c1(nc(nc(c1C)C)C)NCc1n(cnn1)CCOC
• Canonical SMILES: COCCn1cnnc1CNc1nc(C)nc(c1C)C
• InChI: InChI=1S/C13H20N6O/c1-9-10(2)16-11(3)17-13(9)14-7-12-18-15-8-19(12)5-6-20-4/h8H,5-7H2,1-4H3,(H,14,16,17)
• InChIKey: LQSCTVGZKDWSGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-2,5,6-trimethylpyrimidin-4-amine
• IUPAC传统名: N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-2,5,6-trimethylpyrimidin-4-amine
• 别名: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-2,5,6-trimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.724318
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1327301
• LogD (pH = 7.4): 0.07592859
• Log P: 0.17952347
• 摩尔折射率: 80.5375 cm^3
• 极化性: 28.507523 Å^3
• 极化表面积: 77.75 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: 0.63
• LOG S: -2.64
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6