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

• ChemBase编号: 576792
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: N1(c2nc(ncc2C)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: Cc1ncc(c(n1)N1Cc2c(C1)nc(nc2)C(C)(C)C)C
• InChI: InChI=1S/C16H21N5/c1-10-6-17-11(2)19-14(10)21-8-12-7-18-15(16(3,4)5)20-13(12)9-21/h6-7H,8-9H2,1-5H3
• InChIKey: HZLRHXLZVJGPHX-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}-2,5-dimethylpyrimidine
• IUPAC传统名: 4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2,5-dimethylpyrimidine
• 别名: 2-tert-butyl-6-(2,5-dimethylpyrimidin-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): 3.268697
• LogD (pH = 7.4): 3.870053
• Log P: 3.8878632
• 摩尔折射率: 84.7661 cm^3
• 极化性: 31.24305 Å^3
• 极化表面积: 54.8 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: 0
• Log P: 1.16
• LOG S: -2.26
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 2