3-(2-amino-4-{[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]amino}-6-methylpyrimidin-5-yl)propanoic acid

• ChemBase编号: 504371
• 分子式: C12H18N8O2
• 平均质量: 306.32372
• 单一同位素质量: 306.15527186
• SMILES: n1c([nH]nc1CCNc1nc(nc(c1CCC(=O)O)C)N)N
• Canonical SMILES: OC(=O)CCc1c(NCCc2n[nH]c(n2)N)nc(nc1C)N
• InChI: InChI=1S/C12H18N8O2/c1-6-7(2-3-9(21)22)10(18-11(13)16-6)15-5-4-8-17-12(14)20-19-8/h2-5H2,1H3,(H,21,22)(H3,13,15,16,18)(H3,14,17,19,20)
• InChIKey: YJTUVSQBLWKARW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-4-{[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]amino}-6-methylpyrimidin-5-yl)propanoic acid
• IUPAC传统名: 3-(2-amino-4-{[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]amino}-6-methylpyrimidin-5-yl)propanoic acid
• 别名: 3-(2-amino-4-{[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]amino}-6-methylpyrimidin-5-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.4535449
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -2.0033991
• LogD (pH = 7.4): -2.029932
• Log P: -1.9620878
• 摩尔折射率: 84.234 cm^3
• 极化性: 29.025635 Å^3
• 极化表面积: 168.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 5
• Log P: -0.47
• LOG S: -2.42
• 极化表面积: 168.72 Å^2
• 可自由旋转的化学键: 7