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

• ChemBase编号: 676225
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(C(=O)C(n2cccc2)(C)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(C(n1cccc1)(C)C)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C18H24N4O/c1-17(2,3)15-19-10-13-11-21(12-14(13)20-15)16(23)18(4,5)22-8-6-7-9-22/h6-10H,11-12H2,1-5H3
• InChIKey: MQXRAQOVJNWGHK-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-methyl-2-(1H-pyrrol-1-yl)propan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-methyl-2-(pyrrol-1-yl)propan-1-one
• 别名: 2-tert-butyl-6-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]-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): 3.2291381
• LogD (pH = 7.4): 3.2291734
• Log P: 3.229174
• 摩尔折射率: 90.257 cm^3
• 极化性: 34.64851 Å^3
• 极化表面积: 51.02 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: 1.77
• LOG S: -2.99
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3