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

• ChemBase编号: 376388
• 分子式: C18H14N6
• 平均质量: 314.34396
• 单一同位素质量: 314.12799448
• SMILES: N1(c2c3c(ncn2)[nH]cc3)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: c1ccc(cc1)c1ncc2c(n1)CN(C2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H14N6/c1-2-4-12(5-3-1)16-20-8-13-9-24(10-15(13)23-16)18-14-6-7-19-17(14)21-11-22-18/h1-8,11H,9-10H2,(H,19,21,22)
• InChIKey: OKKALJNPSHDUFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-6-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-phenyl-6-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-phenyl-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): 1.8466107
• LogD (pH = 7.4): 3.1575599
• Log P: 3.3287528
• 摩尔折射率: 103.2239 cm^3
• 极化性: 35.2591 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: 2.12
• LOG S: -3.3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2