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

• ChemBase编号: 504685
• 分子式: C12H19N7O
• 平均质量: 277.32556
• 单一同位素质量: 277.16510826
• SMILES: n1c(N(Cc2n(cnn2)CCOC)C)c(cnc1N)C
• Canonical SMILES: CN(c1nc(N)ncc1C)Cc1nncn1CCOC
• InChI: InChI=1S/C12H19N7O/c1-9-6-14-12(13)16-11(9)18(2)7-10-17-15-8-19(10)4-5-20-3/h6,8H,4-5,7H2,1-3H3,(H2,13,14,16)
• InChIKey: QDGSWBIIZHLHPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N4,5-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-N4,5-dimethylpyrimidine-2,4-diamine
• 别名: 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: 17.618935
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2132854
• LogD (pH = 7.4): -0.14515865
• Log P: 0.010936745
• 摩尔折射率: 80.2028 cm^3
• 极化性: 27.981176 Å^3
• 极化表面积: 94.98 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: 0.04
• LOG S: -2.13
• 极化表面积: 94.98 Å^2
• 可自由旋转的化学键: 6