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

• ChemBase编号: 671182
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: N1(C(=O)CCc2nccnc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CCc1nccnc1)C
• InChI: InChI=1S/C17H21N5O/c1-12(2)7-16-20-8-13-10-22(11-15(13)21-16)17(23)4-3-14-9-18-5-6-19-14/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3
• InChIKey: FJPICENKMZSDNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7820206
• LogD (pH = 7.4): 0.78209174
• Log P: 0.78209263
• 摩尔折射率: 86.5548 cm^3
• 极化性: 33.31437 Å^3
• 极化表面积: 71.87 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: 0
• Log P: -0.02
• LOG S: -2.76
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 5