2-(2,3-dihydro-1H-inden-5-yloxy)-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-methylpropan-1-one

• ChemBase编号: 825605
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)C(Oc2cc3c(cc2)CCC3)(C)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)C(Oc1ccc2c(c1)CCC2)(C)C
• InChI: InChI=1S/C21H25N3O2/c1-4-19-22-11-16-12-24(13-18(16)23-19)20(25)21(2,3)26-17-9-8-14-6-5-7-15(14)10-17/h8-11H,4-7,12-13H2,1-3H3
• InChIKey: ACYXIYXAOZDWMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-5-yloxy)-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-methylpropan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-5-yloxy)-1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-methylpropan-1-one
• 别名: 6-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5963657
• LogD (pH = 7.4): 3.5964437
• Log P: 3.5964446
• 摩尔折射率: 100.8704 cm^3
• 极化性: 38.576237 Å^3
• 极化表面积: 55.32 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: 2.61
• LOG S: -3.99
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4