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

• ChemBase编号: 748202
• 分子式: C10H15N7O
• 平均质量: 249.2724
• 单一同位素质量: 249.13380814
• SMILES: [nH]1c(n[nH]c1=O)C(Nc1nc(ncc1CC)N)C
• Canonical SMILES: CCc1cnc(nc1NC(c1n[nH]c(=O)[nH]1)C)N
• InChI: InChI=1S/C10H15N7O/c1-3-6-4-12-9(11)14-8(6)13-5(2)7-15-10(18)17-16-7/h4-5H,3H2,1-2H3,(H3,11,12,13,14)(H2,15,16,17,18)
• InChIKey: QKBXYEWWRJSCFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.404493
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.5986517
• LogD (pH = 7.4): 0.43260333
• Log P: 0.45048028
• 摩尔折射率: 68.6186 cm^3
• 极化性: 24.218107 Å^3
• 极化表面积: 117.32 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: 4
• Log P: -0.06
• LOG S: -2.27
• 极化表面积: 125.37 Å^2
• 可自由旋转的化学键: 4