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

• ChemBase编号: 778493
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)C(N2CCOCC2)c2cnccc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)C(c1cccnc1)N1CCOCC1)C
• InChI: InChI=1S/C21H27N5O2/c1-15(2)10-19-23-12-17-13-26(14-18(17)24-19)21(27)20(16-4-3-5-22-11-16)25-6-8-28-9-7-25/h3-5,11-12,15,20H,6-10,13-14H2,1-2H3
• InChIKey: SOGGECNBJSCJFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethanone
• 别名: 2-isobutyl-6-[morpholin-4-yl(pyridin-3-yl)acetyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2650787
• LogD (pH = 7.4): 1.3568779
• Log P: 1.3581762
• 摩尔折射率: 106.674 cm^3
• 极化性: 41.21865 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.48
• LOG S: -1.09
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5