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

• ChemBase编号: 648578
• 分子式: C15H13ClFN3O
• 平均质量: 305.7346232
• 单一同位素质量: 305.07311795
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C15H13ClFN3O/c1-2-14-18-6-10-7-20(8-13(10)19-14)15(21)9-3-4-12(17)11(16)5-9/h3-6H,2,7-8H2,1H3
• InChIKey: FOIGVGMGINDSSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chloro-4-fluorobenzoyl)-2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 6-(3-chloro-4-fluorobenzoyl)-2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 6-(3-chloro-4-fluorobenzoyl)-2-ethyl-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): 2.8061576
• LogD (pH = 7.4): 2.806236
• Log P: 2.806237
• 摩尔折射率: 78.5116 cm^3
• 极化性: 29.156216 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: 1.21
• LOG S: -2.46
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2