4-methyl-2-(propan-2-yl)-5-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}pyrimidine

• ChemBase编号: 493154
• 分子式: C14H18N6S
• 平均质量: 302.39792
• 单一同位素质量: 302.13136561
• SMILES: n12c(sc(n1)c1c(nc(nc1)C(C)C)C)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C14H18N6S/c1-5-6-11-17-18-14-20(11)19-13(21-14)10-7-15-12(8(2)3)16-9(10)4/h7-8H,5-6H2,1-4H3
• InChIKey: JMIZCAYXZSWOCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(propan-2-yl)-5-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}pyrimidine
• IUPAC传统名: 2-isopropyl-4-methyl-5-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}pyrimidine
• 别名: 6-(2-isopropyl-4-methylpyrimidin-5-yl)-3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9787366
• LogD (pH = 7.4): 2.978935
• Log P: 2.9789376
• 摩尔折射率: 115.6771 cm^3
• 极化性: 31.402578 Å^3
• 极化表面积: 68.86 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: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.09
• 极化表面积: 68.86 Å^2
• 可自由旋转的化学键: 4