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

• ChemBase编号: 746376
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(C(=O)CN2C[C@H](O[C@H](C2)C)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C16H24N4O2/c1-4-15-17-5-13-8-20(9-14(13)18-15)16(21)10-19-6-11(2)22-12(3)7-19/h5,11-12H,4,6-10H2,1-3H3/t11-,12+
• InChIKey: KQCIWUHYIJMQLJ-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethan-1-one
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethanone
• 别名: 6-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]acetyl}-2-ethyl-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): 0.1802897
• LogD (pH = 7.4): 0.7680099
• Log P: 0.78420967
• 摩尔折射率: 84.161 cm^3
• 极化性: 32.535923 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 0.4
• LOG S: -1.76
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3