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

• ChemBase编号: 372477
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: N1(c2c3c(ncn2)[nH]cc3)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CC(c1ncc2c(n1)CN(C2)c1ncnc2c1cc[nH]2)(C)C
• InChI: InChI=1S/C16H18N6/c1-16(2,3)15-18-6-10-7-22(8-12(10)21-15)14-11-4-5-17-13(11)19-9-20-14/h4-6,9H,7-8H2,1-3H3,(H,17,19,20)
• InChIKey: PFCATGNDOHSQEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-6-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-tert-butyl-6-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-tert-butyl-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): 1.7787974
• LogD (pH = 7.4): 3.089765
• Log P: 3.2609587
• 摩尔折射率: 86.1396 cm^3
• 极化性: 32.259007 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: 0.98
• LOG S: -2.18
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2