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

• ChemBase编号: 432779
• 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)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)CCc1nccnc1
• InChI: InChI=1S/C17H21N5O/c1-17(2,3)16-20-8-12-10-22(11-14(12)21-16)15(23)5-4-13-9-18-6-7-19-13/h6-9H,4-5,10-11H2,1-3H3
• InChIKey: GYNOIVAHRZZPRK-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-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(pyrazin-2-yl)propan-1-one
• 别名: 2-tert-butyl-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): 1.1804578
• LogD (pH = 7.4): 1.1804979
• Log P: 1.1804984
• 摩尔折射率: 86.4807 cm^3
• 极化性: 33.31371 Å^3
• 极化表面积: 71.87 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: 5
• 质子供体: 0
• Log P: -0.2
• LOG S: -2.61
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4