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

• ChemBase编号: 393169
• 分子式: C12H19N7OS
• 平均质量: 309.39056
• 单一同位素质量: 309.13717926
• SMILES: [nH]1c(=O)[nH]nc1CCNc1nc(nc(c1)N)SCCCC
• Canonical SMILES: CCCCSc1nc(NCCc2n[nH]c(=O)[nH]2)cc(n1)N
• InChI: InChI=1S/C12H19N7OS/c1-2-3-6-21-12-15-8(13)7-10(17-12)14-5-4-9-16-11(20)19-18-9/h7H,2-6H2,1H3,(H3,13,14,15,17)(H2,16,18,19,20)
• InChIKey: FKVUPIDAPXABPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.608823
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.020059554
• LogD (pH = 7.4): 1.3084844
• Log P: 1.5236968
• 摩尔折射率: 86.1771 cm^3
• 极化性: 31.024868 Å^3
• 极化表面积: 117.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.7
• LOG S: -2.05
• 极化表面积: 125.37 Å^2
• 可自由旋转的化学键: 8