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

• ChemBase编号: 353543
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: N1(C(=O)C(n2cccc2)Cc2nc[nH]c2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(C(n1cccc1)Cc1nc[nH]c1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C20H24N6O/c1-20(2,3)19-22-9-14-11-26(12-16(14)24-19)18(27)17(25-6-4-5-7-25)8-15-10-21-13-23-15/h4-7,9-10,13,17H,8,11-12H2,1-3H3,(H,21,23)
• InChIKey: IJSZYYBHVPEPQA-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}-3-(1H-imidazol-4-yl)-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}-3-(1H-imidazol-4-yl)-2-(pyrrol-1-yl)propan-1-one
• 别名: 2-tert-butyl-6-[3-(1H-imidazol-4-yl)-2-(1H-pyrrol-1-yl)propanoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.087969
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6385225
• LogD (pH = 7.4): 2.4489682
• Log P: 2.5003903
• 摩尔折射率: 102.5397 cm^3
• 极化性: 39.220234 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.23
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5