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

• ChemBase编号: 567483
• 分子式: C16H18N6S
• 平均质量: 326.41932
• 单一同位素质量: 326.13136561
• SMILES: n1nc(sc1CNc1nc(c2c(nc(cc2)C)C)ccn1)CC
• Canonical SMILES: CCc1nnc(s1)CNc1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C16H18N6S/c1-4-14-21-22-15(23-14)9-18-16-17-8-7-13(20-16)12-6-5-10(2)19-11(12)3/h5-8H,4,9H2,1-3H3,(H,17,18,20)
• InChIKey: SOXLJBPLJIKJLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.538686
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1859448
• LogD (pH = 7.4): 1.6643149
• Log P: 1.6757294
• 摩尔折射率: 92.9908 cm^3
• 极化性: 35.207882 Å^3
• 极化表面积: 76.48 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: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.37
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5