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

• ChemBase编号: 389752
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: N1(c2ncc(cn2)CC)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CCc1cnc(nc1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C16H21N5/c1-5-11-6-18-15(19-7-11)21-9-12-8-17-14(16(2,3)4)20-13(12)10-21/h6-8H,5,9-10H2,1-4H3
• InChIKey: FHYGATQAGUEATC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-ethylpyrimidine
• IUPAC传统名: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-ethylpyrimidine
• 别名: 2-tert-butyl-6-(5-ethylpyrimidin-2-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): 3.7476337
• LogD (pH = 7.4): 3.7486758
• Log P: 3.7486892
• 摩尔折射率: 84.3752 cm^3
• 极化性: 31.32259 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: 2.41
• LOG S: -3.33
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 3