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

• ChemBase编号: 720384
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(CC1)NCCc1[nH]c(=O)[nH]n1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H27N7O/c1-3-4-14-11-16(20-12(2)19-14)24-9-6-13(7-10-24)18-8-5-15-21-17(25)23-22-15/h11,13,18H,3-10H2,1-2H3,(H2,21,22,23,25)
• InChIKey: RRBQNTGCKQCRDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.431088
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.2453313
• LogD (pH = 7.4): 0.266393
• Log P: 1.2527628
• 摩尔折射率: 97.3705 cm^3
• 极化性: 36.621315 Å^3
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.21
• LOG S: -3.21
• 极化表面积: 102.59 Å^2
• 可自由旋转的化学键: 7