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

• ChemBase编号: 720262
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: N1(C(=O)Cc2n3c(nc2)cccc3)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)Cc1cnc2n1cccc2
• InChI: InChI=1S/C17H17N5O/c1-2-15-18-8-12-10-21(11-14(12)20-15)17(23)7-13-9-19-16-5-3-4-6-22(13)16/h3-6,8-9H,2,7,10-11H2,1H3
• InChIKey: ZBFGHEBWDDSXMH-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-{imidazo[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-{imidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 2-ethyl-6-(imidazo[1,2-a]pyridin-3-ylacetyl)-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): 0.30455127
• LogD (pH = 7.4): 0.98476905
• Log P: 1.0154825
• 摩尔折射率: 87.2977 cm^3
• 极化性: 32.538517 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: 0.26
• LOG S: -2.97
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3