3-{1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-3-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 723257
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1(c(nn(c1=O)C)C1CN(c2nc(nc(c2)CC)N(C)C)CCC1)CC
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCCC(C1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C18H29N7O/c1-6-14-11-15(20-17(19-14)22(3)4)24-10-8-9-13(12-24)16-21-23(5)18(26)25(16)7-2/h11,13H,6-10,12H2,1-5H3
• InChIKey: XBRQTFDJPFLBJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-3-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-3-yl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-{1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-3-yl}-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3762099
• LogD (pH = 7.4): 2.6949232
• Log P: 3.0676382
• 摩尔折射率: 104.3492 cm^3
• 极化性: 38.153885 Å^3
• 极化表面积: 68.17 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: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.87
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5