1-(2,6-dimethylpyridin-3-yl)-3-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methylurea

• ChemBase编号: 537082
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(n(cnn1)CCOC)CN(C(=O)Nc1c(nc(cc1)C)C)C
• Canonical SMILES: COCCn1cnnc1CN(C(=O)Nc1ccc(nc1C)C)C
• InChI: InChI=1S/C15H22N6O2/c1-11-5-6-13(12(2)17-11)18-15(22)20(3)9-14-19-16-10-21(14)7-8-23-4/h5-6,10H,7-9H2,1-4H3,(H,18,22)
• InChIKey: JDVLFYCCRRMMTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.52933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.201497
• LogD (pH = 7.4): -0.7454205
• Log P: -0.73475087
• 摩尔折射率: 89.468 cm^3
• 极化性: 32.52933 Å^3
• 极化表面积: 85.17 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: 0.26
• LOG S: -3.05
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6