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

• ChemBase编号: 715099
• 分子式: C14H19N9O
• 平均质量: 329.36036
• 单一同位素质量: 329.17125627
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2c3c(nc(n2)N)[nH]cn3)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C14H19N9O/c1-2-23-11(20-21-14(23)24)8-3-5-22(6-4-8)12-9-10(17-7-16-9)18-13(15)19-12/h7-8H,2-6H2,1H3,(H,21,24)(H3,15,16,17,18,19)
• InChIKey: JAVVUEWNVUTLGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.642504
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.5725649
• LogD (pH = 7.4): 0.5706521
• Log P: 0.5728991
• 摩尔折射率: 89.523 cm^3
• 极化性: 32.73516 Å^3
• 极化表面积: 128.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.27
• LOG S: -2.68
• 极化表面积: 134.4 Å^2
• 可自由旋转的化学键: 3