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

• ChemBase编号: 863800
• 分子式: C10H15N7O
• 平均质量: 249.2724
• 单一同位素质量: 249.13380814
• SMILES: n1(c(=O)[nH]nc1CCNc1nc(ncc1C)N)C
• Canonical SMILES: Nc1ncc(c(n1)NCCc1n[nH]c(=O)n1C)C
• InChI: InChI=1S/C10H15N7O/c1-6-5-13-9(11)14-8(6)12-4-3-7-15-16-10(18)17(7)2/h5H,3-4H2,1-2H3,(H,16,18)(H3,11,12,13,14)
• InChIKey: NNKRZKAGAZODRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl}-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{2-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl}-4-methyl-2H-1,2,4-triazol-3-one
• 别名: 5-{2-[(2-amino-5-methylpyrimidin-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: 9.972601
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2001303
• LogD (pH = 7.4): -0.12505287
• Log P: 0.08241198
• 摩尔折射率: 69.1198 cm^3
• 极化性: 24.21895 Å^3
• 极化表面积: 108.53 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: 3
• Log P: -0.88
• LOG S: -2.1
• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 4