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

• ChemBase编号: 427621
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: N1(c2nc(ncc2CC)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CCc1cnc(nc1N1Cc2c(C1)nc(nc2)C(C)(C)C)C
• InChI: InChI=1S/C17H23N5/c1-6-12-7-18-11(2)20-15(12)22-9-13-8-19-16(17(3,4)5)21-14(13)10-22/h7-8H,6,9-10H2,1-5H3
• InChIKey: FNGQGCDJCJAIML-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}-5-ethyl-2-methylpyrimidine
• IUPAC传统名: 4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-ethyl-2-methylpyrimidine
• 别名: 2-tert-butyl-6-(5-ethyl-2-methylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7193053
• LogD (pH = 7.4): 4.29192
• Log P: 4.3081026
• 摩尔折射率: 89.3671 cm^3
• 极化性: 33.083813 Å^3
• 极化表面积: 54.8 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: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.82
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 3