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

• ChemBase编号: 439252
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cnc(nc2)CC)CC1)CN(C)C)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C19H29N7O/c1-5-16-20-11-15(12-21-16)19(27)25-9-7-14(8-10-25)18-23-22-17(13-24(3)4)26(18)6-2/h11-12,14H,5-10,13H2,1-4H3
• InChIKey: INMLGWCALVVYPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.71025735
• LogD (pH = 7.4): 0.27390158
• Log P: 0.3247188
• 摩尔折射率: 107.7683 cm^3
• 极化性: 39.65686 Å^3
• 极化表面积: 80.04 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: 6
• 质子供体: 0
• Log P: -0.33
• LOG S: -2.94
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6