2-(2-methyl-1H-1,3-benzodiazol-5-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethan-1-one

• ChemBase编号: 840924
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: N1(C(=O)Cc2cc3nc([nH]c3cc2)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Cc1ccc2c(c1)nc([nH]2)C)C
• InChI: InChI=1S/C20H23N5O/c1-12(2)6-19-21-9-15-10-25(11-18(15)24-19)20(26)8-14-4-5-16-17(7-14)23-13(3)22-16/h4-5,7,9,12H,6,8,10-11H2,1-3H3,(H,22,23)
• InChIKey: RFXZCUMDTUEYGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-1,3-benzodiazol-5-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethan-1-one
• IUPAC传统名: 2-(2-methyl-1H-1,3-benzodiazol-5-yl)-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethanone
• 别名: 2-isobutyl-6-[(2-methyl-1H-benzimidazol-5-yl)acetyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 12.677128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6702969
• LogD (pH = 7.4): 2.4038305
• Log P: 2.4342234
• 摩尔折射率: 100.0426 cm^3
• 极化性: 39.33833 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.91
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4