3-{2-[(5,6-dimethylpyrimidin-4-yl)amino]ethyl}-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 514254
• 分子式: C11H16N6O
• 平均质量: 248.28434
• 单一同位素质量: 248.13855916
• SMILES: n1(c(=O)[nH]nc1CCNc1c(c(ncn1)C)C)C
• Canonical SMILES: Cc1ncnc(c1C)NCCc1n[nH]c(=O)n1C
• InChI: InChI=1S/C11H16N6O/c1-7-8(2)13-6-14-10(7)12-5-4-9-15-16-11(18)17(9)3/h6H,4-5H2,1-3H3,(H,16,18)(H,12,13,14)
• InChIKey: XHHFLUZRTRJHJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(5,6-dimethylpyrimidin-4-yl)amino]ethyl}-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{2-[(5,6-dimethylpyrimidin-4-yl)amino]ethyl}-4-methyl-2H-1,2,4-triazol-3-one
• 别名: 5-{2-[(5,6-dimethylpyrimidin-4-yl)amino]ethyl}-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.971892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.18541667
• LogD (pH = 7.4): 0.34876275
• Log P: 0.3639221
• 摩尔折射率: 69.0649 cm^3
• 极化性: 24.810804 Å^3
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.53
• LOG S: -2.61
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4