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

• ChemBase编号: 475071
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1(c(nnc1C1CCN(c2nc(C3CCCC3)ccn2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)c1nccc(n1)C1CCCC1)C
• InChI: InChI=1S/C20H31N7/c1-25(2)14-18-23-24-19(26(18)3)16-9-12-27(13-10-16)20-21-11-8-17(22-20)15-6-4-5-7-15/h8,11,15-16H,4-7,9-10,12-14H2,1-3H3
• InChIKey: DHSOEHQDNKHXBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(4-cyclopentylpyrimidin-2-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(4-cyclopentylpyrimidin-2-yl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(4-cyclopentylpyrimidin-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.078573
• LogD (pH = 7.4): 2.1293323
• Log P: 2.1889536
• 摩尔折射率: 110.4639 cm^3
• 极化性: 40.81946 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: 2.93
• LOG S: -3.39
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5