[(4-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1,3-thiazol-2-yl)methyl]dimethylamine

• ChemBase编号: 749012
• 分子式: C12H14N6S2
• 平均质量: 306.40976
• 单一同位素质量: 306.07213648
• SMILES: n12c(sc(n1)c1nc(sc1)CN(C)C)nnc2C1CC1
• Canonical SMILES: CN(Cc1scc(n1)c1nn2c(s1)nnc2C1CC1)C
• InChI: InChI=1S/C12H14N6S2/c1-17(2)5-9-13-8(6-19-9)11-16-18-10(7-3-4-7)14-15-12(18)20-11/h6-7H,3-5H2,1-2H3
• InChIKey: YAAYWLYAYOECNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1,3-thiazol-2-yl)methyl]dimethylamine
• IUPAC传统名: [(4-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1,3-thiazol-2-yl)methyl]dimethylamine
• 别名: 1-[4-(3-cyclopropyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1,3-thiazol-2-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.36620787
• LogD (pH = 7.4): 1.6822141
• Log P: 1.8090831
• 摩尔折射率: 111.4729 cm^3
• 极化性: 30.144129 Å^3
• 极化表面积: 59.21 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -1.54
• 极化表面积: 59.21 Å^2