6-ethyl-N4-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N4,5-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 435459
• 分子式: C14H23N7O
• 平均质量: 305.37872
• 单一同位素质量: 305.19640839
• SMILES: c1(nc(nc(c1C)CC)N)N(Cc1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1CN(c1nc(N)nc(c1C)CC)C
• InChI: InChI=1S/C14H23N7O/c1-5-11-10(2)13(18-14(15)17-11)20(3)8-12-19-16-9-21(12)6-7-22-4/h9H,5-8H2,1-4H3,(H2,15,17,18)
• InChIKey: ZRFAYBWZLYGNTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N4-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N4,5-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: 6-ethyl-N4-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-N4,5-dimethylpyrimidine-2,4-diamine
• 别名: 6-ethyl-N~4~-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N~4~,5-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.777407
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8649446
• LogD (pH = 7.4): 0.4477806
• Log P: 0.84284276
• 摩尔折射率: 89.4212 cm^3
• 极化性: 31.569149 Å^3
• 极化表面积: 94.98 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: 1.03
• LOG S: -1.91
• 极化表面积: 94.98 Å^2
• 可自由旋转的化学键: 7