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

• ChemBase编号: 849421
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: N1(C(=O)CCn2c(ncc2)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CCn1ccnc1C)C
• InChI: InChI=1S/C17H23N5O/c1-12(2)8-16-19-9-14-10-22(11-15(14)20-16)17(23)4-6-21-7-5-18-13(21)3/h5,7,9,12H,4,6,8,10-11H2,1-3H3
• InChIKey: UQCYXLQBAPGYFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-imidazol-1-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one
• IUPAC传统名: 3-(2-methylimidazol-1-yl)-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one
• 别名: 2-isobutyl-6-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15477212
• LogD (pH = 7.4): 1.0060039
• Log P: 1.2562864
• 摩尔折射率: 88.46 cm^3
• 极化性: 33.686985 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 0.22
• LOG S: -2.98
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5