2-ethyl-6-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 583841
• 分子式: C14H14N6
• 平均质量: 266.30116
• 单一同位素质量: 266.12799448
• SMILES: N1(c2c3c(ncn2)[nH]cc3)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C14H14N6/c1-2-12-16-5-9-6-20(7-11(9)19-12)14-10-3-4-15-13(10)17-8-18-14/h3-5,8H,2,6-7H2,1H3,(H,15,17,18)
• InChIKey: MZQSHGYHKMYSJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-ethyl-6-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-ethyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.554036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65217835
• LogD (pH = 7.4): 1.9631889
• Log P: 2.134383
• 摩尔折射率: 77.0641 cm^3
• 极化性: 28.577595 Å^3
• 极化表面积: 70.59 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: 0.28
• LOG S: -2.69
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2