6-methyl-9-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-9H-purine

• ChemBase编号: 562595
• 分子式: C15H12N6S
• 平均质量: 308.36098
• 单一同位素质量: 308.08441541
• SMILES: n1(c2c(nc1)c(ncn2)C)c1cc(c2nnc(s2)C)ccc1
• Canonical SMILES: Cc1nnc(s1)c1cccc(c1)n1cnc2c1ncnc2C
• InChI: InChI=1S/C15H12N6S/c1-9-13-14(17-7-16-9)21(8-18-13)12-5-3-4-11(6-12)15-20-19-10(2)22-15/h3-8H,1-2H3
• InChIKey: LWKZMUCSSNAWOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-9-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-9H-purine
• IUPAC传统名: 6-methyl-9-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]purine
• 别名: 6-methyl-9-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-9H-purine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6175101
• LogD (pH = 7.4): 1.6390595
• Log P: 1.6393415
• 摩尔折射率: 106.044 cm^3
• 极化性: 33.185078 Å^3
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.83
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 2