6-[3,5-bis(trifluoromethyl)benzoyl]-2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 861001
• 分子式: C17H13F6N3O
• 平均质量: 389.2950392
• 单一同位素质量: 389.09628137
• SMILES: N1(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C17H13F6N3O/c1-2-14-24-6-10-7-26(8-13(10)25-14)15(27)9-3-11(16(18,19)20)5-12(4-9)17(21,22)23/h3-6H,2,7-8H2,1H3
• InChIKey: XZIIAXAAUVNTSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3,5-bis(trifluoromethyl)benzoyl]-2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 6-[3,5-bis(trifluoromethyl)benzoyl]-2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 6-[3,5-bis(trifluoromethyl)benzoyl]-2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.16
• 极化表面积: 46.09 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8516464
• LogD (pH = 7.4): 3.8517249
• Log P: 3.8517258
• 摩尔折射率: 85.4378 cm^3
• 极化性: 30.1074 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4