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

• ChemBase编号: 444498
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: N1(c2ncc(C(=O)C)cc2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C15H16N4O/c1-3-14-16-7-12-8-19(9-13(12)18-14)15-5-4-11(6-17-15)10(2)20/h4-7H,3,8-9H2,1-2H3
• InChIKey: SXPPANSXLLFCJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-(6-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridin-3-yl)ethanone
• 别名: 1-[6-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)pyridin-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 16.0641
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7986594
• LogD (pH = 7.4): 1.9110073
• Log P: 1.9126558
• 摩尔折射率: 77.6066 cm^3
• 极化性: 28.665216 Å^3
• 极化表面积: 58.98 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: 0.62
• LOG S: -1.69
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3