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

• ChemBase编号: 511609
• 分子式: C16H17N3O3S
• 平均质量: 331.38948
• 单一同位素质量: 331.09906242
• SMILES: N1(C(=O)c2cc(S(=O)(=O)C)ccc2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C16H17N3O3S/c1-3-15-17-8-12-9-19(10-14(12)18-15)16(20)11-5-4-6-13(7-11)23(2,21)22/h4-8H,3,9-10H2,1-2H3
• InChIKey: GITCILBYKNUOII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.681372
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.95162773
• LogD (pH = 7.4): 0.95170623
• Log P: 0.95170724
• 摩尔折射率: 87.494 cm^3
• 极化性: 33.534683 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.23
• LOG S: -1.88
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 3