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

• ChemBase编号: 865731
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: N1(c2cc(ncn2)OC)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: COc1ncnc(c1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C15H19N5O/c1-15(2,3)14-16-6-10-7-20(8-11(10)19-14)12-5-13(21-4)18-9-17-12/h5-6,9H,7-8H2,1-4H3
• InChIKey: GIUUFHWHHNAUFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1610615
• LogD (pH = 7.4): 3.2173822
• Log P: 3.2181504
• 摩尔折射率: 81.8772 cm^3
• 极化性: 30.244051 Å^3
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.33
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 3