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

• ChemBase编号: 639976
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1(Cc2c(nc(nc2)C(C)(C)C)C1)C(=O)COCc1nc2c([nH]1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)COCC(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C21H25N5O2/c1-13-5-6-15-16(7-13)24-18(23-15)11-28-12-19(27)26-9-14-8-22-20(21(2,3)4)25-17(14)10-26/h5-8H,9-12H2,1-4H3,(H,23,24)
• InChIKey: HZUOKOBRZDJWAT-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-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]ethanone
• 别名: 2-tert-butyl-6-{[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 11.399739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.869629
• LogD (pH = 7.4): 2.9793243
• Log P: 2.9809725
• 摩尔折射率: 106.2401 cm^3
• 极化性: 41.868122 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.98
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5