3-{[4-({1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}amino)-6-methylpyrimidin-2-yl]amino}phenol

• ChemBase编号: 426711
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(n(cnn1)CCOC)C(Nc1nc(nc(c1)C)Nc1cc(O)ccc1)C
• Canonical SMILES: COCCn1cnnc1C(Nc1cc(C)nc(n1)Nc1cccc(c1)O)C
• InChI: InChI=1S/C18H23N7O2/c1-12-9-16(21-13(2)17-24-19-11-25(17)7-8-27-3)23-18(20-12)22-14-5-4-6-15(26)10-14/h4-6,9-11,13,26H,7-8H2,1-3H3,(H2,20,21,22,23)
• InChIKey: WGFMVCRUDLJSMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-({1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}amino)-6-methylpyrimidin-2-yl]amino}phenol
• IUPAC传统名: 3-{[4-({1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}amino)-6-methylpyrimidin-2-yl]amino}phenol
• 别名: 3-{[4-({1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}amino)-6-methylpyrimidin-2-yl]amino}phenol

理论计算性质

JChem

• Acid pKa: 9.630782
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.41619825
• LogD (pH = 7.4): 1.4554294
• Log P: 1.5276705
• 摩尔折射率: 105.7789 cm^3
• 极化性: 38.153126 Å^3
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.64
• LOG S: -2.56
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 8