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

• ChemBase编号: 794753
• 分子式: C17H17ClFN3O
• 平均质量: 333.7877832
• 单一同位素质量: 333.10441808
• SMILES: N1(C(=O)c2c(cc(cc2)F)Cl)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C17H17ClFN3O/c1-17(2,3)16-20-7-10-8-22(9-14(10)21-16)15(23)12-5-4-11(19)6-13(12)18/h4-7H,8-9H2,1-3H3
• InChIKey: VSLUTWAPAKDPII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-6-(2-chloro-4-fluorobenzoyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-tert-butyl-6-(2-chloro-4-fluorobenzoyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-tert-butyl-6-(2-chloro-4-fluorobenzoyl)-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): 3.932777
• LogD (pH = 7.4): 3.9328122
• Log P: 3.9328127
• 摩尔折射率: 87.5871 cm^3
• 极化性: 32.805138 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: 1.67
• LOG S: -3.06
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2