6-[3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 547436
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: n12c(=O)c(C(=O)N3CC(CO)(CCC3)CCC)c[nH]c1ncn2
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)c1c[nH]c2n(c1=O)ncn2
• InChI: InChI=1S/C15H21N5O3/c1-2-4-15(9-21)5-3-6-19(8-15)12(22)11-7-16-14-17-10-18-20(14)13(11)23/h7,10,21H,2-6,8-9H2,1H3,(H,16,17,18)
• InChIKey: HVIPQRKIAROYDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 6-[3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 6-{[3-(hydroxymethyl)-3-propylpiperidin-1-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 9.944607
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.44334802
• LogD (pH = 7.4): 0.44218868
• Log P: 0.44336447
• 摩尔折射率: 85.8993 cm^3
• 极化性: 31.607138 Å^3
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.15
• LOG S: -2.71
• 极化表面积: 103.59 Å^2
• 可自由旋转的化学键: 4