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

• ChemBase编号: 572489
• 分子式: C17H17Cl2N3O
• 平均质量: 350.24238
• 单一同位素质量: 349.07486754
• SMILES: N1(C(=O)c2c(c(Cl)ccc2)Cl)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(c1cccc(c1Cl)Cl)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C17H17Cl2N3O/c1-17(2,3)16-20-7-10-8-22(9-13(10)21-16)15(23)11-5-4-6-12(18)14(11)19/h4-7H,8-9H2,1-3H3
• InChIKey: NDTJHXPKSGNLLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-6-(2,3-dichlorobenzoyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-tert-butyl-6-(2,3-dichlorobenzoyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-tert-butyl-6-(2,3-dichlorobenzoyl)-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): 4.349994
• LogD (pH = 7.4): 4.3500295
• Log P: 4.35003
• 摩尔折射率: 92.1755 cm^3
• 极化性: 35.02161 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: 2.56
• LOG S: -3.94
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2