5,7-dimethyl-6-{2-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-[1,2,4]triazolo[1,5-a]pyrimidine

• ChemBase编号: 502828
• 分子式: C16H20N8S
• 平均质量: 356.4486
• 单一同位素质量: 356.15316368
• SMILES: n12c(sc(n2)CCc2c(n3c(nc2C)ncn3)C)nnc1CC(C)C
• Canonical SMILES: CC(Cc1nnc2n1nc(s2)CCc1c(C)nc2n(c1C)ncn2)C
• InChI: InChI=1S/C16H20N8S/c1-9(2)7-13-20-21-16-24(13)22-14(25-16)6-5-12-10(3)19-15-17-8-18-23(15)11(12)4/h8-9H,5-7H2,1-4H3
• InChIKey: ZAEFGSLYWOCQHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-6-{2-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-[1,2,4]triazolo[1,5-a]pyrimidine
• IUPAC传统名: 5,7-dimethyl-6-{2-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-[1,2,4]triazolo[1,5-a]pyrimidine
• 别名: 6-[2-(3-isobutyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3496404
• LogD (pH = 7.4): 2.3496454
• Log P: 2.3496454
• 摩尔折射率: 131.0942 cm^3
• 极化性: 35.421818 Å^3
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.42
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 5