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

• ChemBase编号: 417921
• 分子式: C12H18N6O
• 平均质量: 262.31092
• 单一同位素质量: 262.15420923
• SMILES: [nH]1c(=O)[nH]nc1CCNc1nc(nc(c1)CCC)C
• Canonical SMILES: CCCc1cc(NCCc2n[nH]c(=O)[nH]2)nc(n1)C
• InChI: InChI=1S/C12H18N6O/c1-3-4-9-7-11(15-8(2)14-9)13-6-5-10-16-12(19)18-17-10/h7H,3-6H2,1-2H3,(H,13,14,15)(H2,16,17,18,19)
• InChIKey: ARKVCGLQDXWXKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.564851
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6154974
• LogD (pH = 7.4): 1.8931128
• Log P: 1.9091446
• 摩尔折射率: 72.9793 cm^3
• 极化性: 26.640282 Å^3
• 极化表面积: 91.3 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: 4
• 质子供体: 3
• Log P: 1.63
• LOG S: -2.5
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6