({5-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 348757
• 分子式: C18H29N7
• 平均质量: 343.46976
• 单一同位素质量: 343.24844396
• SMILES: n1(c(nnc1C1CCN(c2c(c(ncn2)C)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncnc(c1C)C)CN(C)C
• InChI: InChI=1S/C18H29N7/c1-6-25-16(11-23(4)5)21-22-18(25)15-7-9-24(10-8-15)17-13(2)14(3)19-12-20-17/h12,15H,6-11H2,1-5H3
• InChIKey: GJXVIZSMXQTAHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.26645774
• LogD (pH = 7.4): 1.2360204
• Log P: 1.3059208
• 摩尔折射率: 104.02 cm^3
• 极化性: 37.786346 Å^3
• 极化表面积: 62.97 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: 0
• Log P: 1.37
• LOG S: -1.87
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5