1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(thiophen-2-yl)ethan-1-one

• ChemBase编号: 619315
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: N1(C(=O)Cc2sccc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)Cc1cccs1
• InChI: InChI=1S/C16H19N3OS/c1-16(2,3)15-17-8-11-9-19(10-13(11)18-15)14(20)7-12-5-4-6-21-12/h4-6,8H,7,9-10H2,1-3H3
• InChIKey: JTBCMJUCZBFTDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(thiophen-2-yl)ethanone
• 别名: 2-tert-butyl-6-(2-thienylacetyl)-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): 3.2092032
• LogD (pH = 7.4): 3.2092388
• Log P: 3.2092392
• 摩尔折射率: 83.5072 cm^3
• 极化性: 31.91764 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.68
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3