3-[1-(dimethoxy-1,3,5-triazin-2-yl)piperidin-3-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 618169
• 分子式: C15H23N7O3
• 平均质量: 349.38822
• 单一同位素质量: 349.18623763
• SMILES: n1(c(nn(c1=O)C)C1CN(c2nc(nc(n2)OC)OC)CCC1)CC
• Canonical SMILES: COc1nc(nc(n1)OC)N1CCCC(C1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C15H23N7O3/c1-5-22-11(19-20(2)15(22)23)10-7-6-8-21(9-10)12-16-13(24-3)18-14(17-12)25-4/h10H,5-9H2,1-4H3
• InChIKey: BTOQLDJFUVLWEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(dimethoxy-1,3,5-triazin-2-yl)piperidin-3-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(dimethoxy-1,3,5-triazin-2-yl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-[1-(4,6-dimethoxy-1,3,5-triazin-2-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: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.3814042
• LogD (pH = 7.4): 2.3814561
• Log P: 2.3814569
• 摩尔折射率: 93.0064 cm^3
• 极化性: 34.004704 Å^3
• 极化表面积: 96.28 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: 7
• 质子供体: 0
• Log P: -1.74
• LOG S: -1.57
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 5