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

• ChemBase编号: 430795
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)CCN2C[C@@H](O[C@@H](C2)C)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CCN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C17H26N4O2/c1-4-16-18-7-14-10-21(11-15(14)19-16)17(22)5-6-20-8-12(2)23-13(3)9-20/h7,12-13H,4-6,8-11H2,1-3H3/t12-,13+
• InChIKey: FNQWMBUIEHDLIU-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• IUPAC传统名: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• 别名: 6-{3-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]propanoyl}-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): -1.1606568
• LogD (pH = 7.4): 0.53384435
• Log P: 0.97499
• 摩尔折射率: 88.8604 cm^3
• 极化性: 34.373573 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 0.12
• LOG S: -2.94
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4