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

• ChemBase编号: 467417
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1(c(nnc1C1CCN(c2ncc(cn2)OC)CC1)CN(C)C)CC
• Canonical SMILES: COc1cnc(nc1)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C17H27N7O/c1-5-24-15(12-22(2)3)20-21-16(24)13-6-8-23(9-7-13)17-18-10-14(25-4)11-19-17/h10-11,13H,5-9,12H2,1-4H3
• InChIKey: IUHVFNSQHMQUCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 36.797573 Å^3
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.50960135
• LogD (pH = 7.4): 0.5288633
• Log P: 0.58778656
• 摩尔折射率: 100.483 cm^3

Provided by Chembridge

• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.38