3-(2-phenylethyl)-7-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 830849
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: n12c(nnc1CCc1ccccc1)CCN(c1c3c(ncn1)[nH]cc3)CC2
• Canonical SMILES: c1ccc(cc1)CCc1nnc2n1CCN(CC2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H21N7/c1-2-4-15(5-3-1)6-7-17-24-25-18-9-11-26(12-13-27(17)18)20-16-8-10-21-19(16)22-14-23-20/h1-5,8,10,14H,6-7,9,11-13H2,(H,21,22,23)
• InChIKey: DCBLBXPEOIQRDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenylethyl)-7-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 3-(2-phenylethyl)-7-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 3-(2-phenylethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-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: 13.561877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1332408
• LogD (pH = 7.4): 2.4375167
• Log P: 2.628316
• 摩尔折射率: 107.0048 cm^3
• 极化性: 39.349064 Å^3
• 极化表面积: 75.52 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: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.4
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4