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

• ChemBase编号: 614611
• 分子式: C19H30N8O
• 平均质量: 386.4945
• 单一同位素质量: 386.25425762
• SMILES: n1c(nc(cc1N1CCC(NCc2[nH]c(=O)[nH]n2)CC1)CC)N1CCCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCCC1)N1CCC(CC1)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H30N8O/c1-2-14-12-17(23-18(21-14)27-8-4-3-5-9-27)26-10-6-15(7-11-26)20-13-16-22-19(28)25-24-16/h12,15,20H,2-11,13H2,1H3,(H2,22,24,25,28)
• InChIKey: BWTJYVZBBBILAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.595608
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.9612194
• LogD (pH = 7.4): 1.0389761
• Log P: 1.5168643
• 摩尔折射率: 109.9623 cm^3
• 极化性: 40.79842 Å^3
• 极化表面积: 97.78 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: 3
• Log P: 1.63
• LOG S: -3.41
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 6