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

• ChemBase编号: 865936
• 分子式: C11H16N6O
• 平均质量: 248.28434
• 单一同位素质量: 248.13855916
• SMILES: c1(n(cnn1)CCOC)CN(c1ncncc1)C
• Canonical SMILES: COCCn1cnnc1CN(c1ccncn1)C
• InChI: InChI=1S/C11H16N6O/c1-16(10-3-4-12-8-13-10)7-11-15-14-9-17(11)5-6-18-2/h3-4,8-9H,5-7H2,1-2H3
• InChIKey: GNTIOJLBXDBHAP-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}-N-methylpyrimidin-4-amine
• IUPAC传统名: N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-N-methylpyrimidin-4-amine
• 别名: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.532552
• LogD (pH = 7.4): -0.35519633
• Log P: -0.35234472
• 摩尔折射率: 70.5152 cm^3
• 极化性: 25.065329 Å^3
• 极化表面积: 68.96 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: 0
• Log P: -0.54
• LOG S: -1.5
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 6