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

• ChemBase编号: 755948
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: n1(c(nnc1C1CCN(c2nc(ccn2)OC)CC1)CN(C)C)C
• Canonical SMILES: COc1ccnc(n1)N1CCC(CC1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C16H25N7O/c1-21(2)11-13-19-20-15(22(13)3)12-6-9-23(10-7-12)16-17-8-5-14(18-16)24-4/h5,8,12H,6-7,9-11H2,1-4H3
• InChIKey: RUNOJLFPPCKFGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.3258209
• LogD (pH = 7.4): 0.7652615
• Log P: 0.8254361
• 摩尔折射率: 96.0479 cm^3
• 极化性: 34.96095 Å^3
• 极化表面积: 72.2 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: 1.8
• LOG S: -2.15
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5