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

• ChemBase编号: 742892
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)COc1ccc(cc1C)Cl)C
• InChI: InChI=1S/C19H22ClN3O2/c1-12(2)6-18-21-8-14-9-23(10-16(14)22-18)19(24)11-25-17-5-4-15(20)7-13(17)3/h4-5,7-8,12H,6,9-11H2,1-3H3
• InChIKey: KQTHAYHXQIDYKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.48315
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6456857
• LogD (pH = 7.4): 3.6457522
• Log P: 3.6457531
• 摩尔折射率: 97.7776 cm^3
• 极化性: 37.576298 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.23
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5