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

• ChemBase编号: 686162
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)C(Oc2c(OC)cccc2)(C)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)C(Oc1ccccc1OC)(C)C
• InChI: InChI=1S/C19H23N3O3/c1-5-17-20-10-13-11-22(12-14(13)21-17)18(23)19(2,3)25-16-9-7-6-8-15(16)24-4/h6-10H,5,11-12H2,1-4H3
• InChIKey: MEBSPKMDEVCYNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(2-methoxyphenoxy)-2-methylpropan-1-one
• IUPAC传统名: 1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(2-methoxyphenoxy)-2-methylpropan-1-one
• 别名: 2-ethyl-6-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-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): 2.4508626
• LogD (pH = 7.4): 2.4509408
• Log P: 2.4509418
• 摩尔折射率: 94.4524 cm^3
• 极化性: 36.464375 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.81
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5