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

• ChemBase编号: 621301
• 分子式: C19H31N7O
• 平均质量: 373.49574
• 单一同位素质量: 373.25900865
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(c2nc(cc(n2)C)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C19H31N7O/c1-6-25-17(22-26(19(25)27)11-10-23(4)5)16-8-7-9-24(13-16)18-20-14(2)12-15(3)21-18/h12,16H,6-11,13H2,1-5H3
• InChIKey: OZPDQQYHXBKURG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-3-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-5-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-4-ethyl-1,2,4-triazol-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-5-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-4-ethyl-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): -0.80944663
• LogD (pH = 7.4): 1.0731635
• Log P: 1.8146157
• 摩尔折射率: 107.5908 cm^3
• 极化性: 40.298935 Å^3
• 极化表面积: 68.17 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: 0.98
• LOG S: -2.76
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6