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

• ChemBase编号: 659246
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: N1(c2ncc(C(=O)C)cc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1ccc(cn1)C(=O)C)C
• InChI: InChI=1S/C17H20N4O/c1-11(2)6-16-18-8-14-9-21(10-15(14)20-16)17-5-4-13(7-19-17)12(3)22/h4-5,7-8,11H,6,9-10H2,1-3H3
• InChIKey: ZMTAJSXPNDCHPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{6-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyridin-3-yl}ethanone
• 别名: 1-[6-(2-isobutyl-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): 2.5268416
• LogD (pH = 7.4): 2.6391773
• Log P: 2.6408257
• 摩尔折射率: 86.7562 cm^3
• 极化性: 32.345127 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.64
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4