N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-6-methyl-2-propylpyrimidin-4-amine

• ChemBase编号: 371178
• 分子式: C12H18N6S
• 平均质量: 278.37652
• 单一同位素质量: 278.13136561
• SMILES: s1c(nnc1CCNc1nc(nc(c1)C)CCC)N
• Canonical SMILES: CCCc1nc(NCCc2nnc(s2)N)cc(n1)C
• InChI: InChI=1S/C12H18N6S/c1-3-4-9-15-8(2)7-10(16-9)14-6-5-11-17-18-12(13)19-11/h7H,3-6H2,1-2H3,(H2,13,18)(H,14,15,16)
• InChIKey: OIWQDRGPGDCVBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-6-methyl-2-propylpyrimidin-4-amine
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-6-methyl-2-propylpyrimidin-4-amine
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-6-methyl-2-propylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.973695
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.14765468
• LogD (pH = 7.4): 1.4038774
• Log P: 1.5267577
• 摩尔折射率: 79.8173 cm^3
• 极化性: 28.172472 Å^3
• 极化表面积: 89.61 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: 2
• Log P: 1.9
• LOG S: -2.86
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 6