4-ethyl-3-{[1-(9H-purin-6-yl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 348854
• 分子式: C15H20N8O
• 平均质量: 328.3723
• 单一同位素质量: 328.1760073
• SMILES: n1(c(n[nH]c1=O)CC1CCN(c2c3c([nH]cn3)ncn2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H20N8O/c1-2-23-11(20-21-15(23)24)7-10-3-5-22(6-4-10)14-12-13(17-8-16-12)18-9-19-14/h8-10H,2-7H2,1H3,(H,21,24)(H,16,17,18,19)
• InChIKey: PYAMXWDQXMFYHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{[1-(9H-purin-6-yl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{[1-(9H-purin-6-yl)piperidin-4-yl]methyl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{[1-(9H-purin-6-yl)-4-piperidinyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.75763
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.79955745
• LogD (pH = 7.4): 0.9065017
• Log P: 0.9116405
• 摩尔折射率: 89.4517 cm^3
• 极化性: 33.414608 Å^3
• 极化表面积: 102.4 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: 0.25
• LOG S: -3.12
• 极化表面积: 108.38 Å^2
• 可自由旋转的化学键: 4