6-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-9H-purine

• ChemBase编号: 500166
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: n12c(nnc1CCc1ccccc1)CCN(c1c3c([nH]cn3)ncn1)CC2
• Canonical SMILES: c1ccc(cc1)CCc1nnc2n1CCN(CC2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H20N8/c1-2-4-14(5-3-1)6-7-15-24-25-16-8-9-26(10-11-27(15)16)19-17-18(21-12-20-17)22-13-23-19/h1-5,12-13H,6-11H2,(H,20,21,22,23)
• InChIKey: CIZXGLLUHSXPSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-9H-purine
• IUPAC传统名: 6-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-9H-purine
• 别名: 3-(2-phenylethyl)-7-(9H-purin-6-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 9.839441
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7043568
• LogD (pH = 7.4): 1.8110099
• Log P: 1.815812
• 摩尔折射率: 104.8288 cm^3
• 极化性: 38.472248 Å^3
• 极化表面积: 88.41 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: 1
• Log P: 2.14
• LOG S: -3.65
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 4