2-tert-butyl-6-(2,2,3,3-tetramethylcyclopropanecarbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 821362
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: C1(C(C1C(=O)N1Cc2c(nc(nc2)C(C)(C)C)C1)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)N1Cc2c(C1)nc(nc2)C(C)(C)C
• InChI: InChI=1S/C18H27N3O/c1-16(2,3)15-19-8-11-9-21(10-12(11)20-15)14(22)13-17(4,5)18(13,6)7/h8,13H,9-10H2,1-7H3
• InChIKey: NRWOYEBYHQLIMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-6-(2,2,3,3-tetramethylcyclopropanecarbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-tert-butyl-6-(2,2,3,3-tetramethylcyclopropanecarbonyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-tert-butyl-6-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5454133
• LogD (pH = 7.4): 3.5454495
• Log P: 3.54545
• 摩尔折射率: 87.342 cm^3
• 极化性: 33.985104 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.54
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2