5-(oxan-4-ylmethyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 554859
• 分子式: C11H14N4O2
• 平均质量: 234.25446
• 单一同位素质量: 234.11167571
• SMILES: n12c(ncn2)[nH]c(cc1=O)CC1CCOCC1
• Canonical SMILES: O=c1cc(CC2CCOCC2)[nH]c2n1ncn2
• InChI: InChI=1S/C11H14N4O2/c16-10-6-9(5-8-1-3-17-4-2-8)14-11-12-7-13-15(10)11/h6-8H,1-5H2,(H,12,13,14)
• InChIKey: YEBYRIOQILNLKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxan-4-ylmethyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-(oxan-4-ylmethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 5-(tetrahydro-2H-pyran-4-ylmethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.538713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64766866
• LogD (pH = 7.4): 0.6473727
• Log P: 0.6476724
• 摩尔折射率: 65.263 cm^3
• 极化性: 23.07766 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.34
• LOG S: 0.23
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 2