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

• ChemBase编号: 326970
• 分子式: C21H33N7
• 平均质量: 383.53362
• 单一同位素质量: 383.27974409
• SMILES: n1(c(nnc1C1CCN(c2nc(C3CCCC3)ccn2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1nccc(n1)C1CCCC1)CN(C)C
• InChI: InChI=1S/C21H33N7/c1-4-28-19(15-26(2)3)24-25-20(28)17-10-13-27(14-11-17)21-22-12-9-18(23-21)16-7-5-6-8-16/h9,12,16-17H,4-8,10-11,13-15H2,1-3H3
• InChIKey: MCVPEPBWMQTDGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(4-cyclopentylpyrimidin-2-yl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(4-cyclopentylpyrimidin-2-yl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(4-cyclopentylpyrimidin-2-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): 1.4396012
• LogD (pH = 7.4): 2.4867265
• Log P: 2.5457616
• 摩尔折射率: 115.2125 cm^3
• 极化性: 42.65996 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.94
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6