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

• ChemBase编号: 635639
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)C)cc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H21N3O3S/c1-18(2,3)17-19-9-13-10-21(11-15(13)20-17)16(22)12-5-7-14(8-6-12)25(4,23)24/h5-9H,10-11H2,1-4H3
• InChIKey: NGRPWSBTXOGBGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.669485
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.078247
• LogD (pH = 7.4): 2.0782826
• Log P: 2.0782828
• 摩尔折射率: 96.5695 cm^3
• 极化性: 37.203247 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: -0.48
• LOG S: -2.72
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 3