1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 788598
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(n2c(nc1C)cccc2)CC(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C18H19N5O/c1-3-16-19-9-13-10-22(11-14(13)21-16)18(24)8-15-12(2)20-17-6-4-5-7-23(15)17/h4-7,9H,3,8,10-11H2,1-2H3
• InChIKey: GQPQNIYAYHVSEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 2-ethyl-6-[(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-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): 0.47913852
• LogD (pH = 7.4): 1.190183
• Log P: 1.2162104
• 摩尔折射率: 91.8892 cm^3
• 极化性: 34.302605 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.16
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3