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

• ChemBase编号: 599225
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)COc2c(OC)cccc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: COc1ccccc1OCC(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H23N3O3/c1-19(2,3)18-20-9-13-10-22(11-14(13)21-18)17(23)12-25-16-8-6-5-7-15(16)24-4/h5-9H,10-12H2,1-4H3
• InChIKey: RDMVCPFUPUMWCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(2-methoxyphenoxy)ethan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(2-methoxyphenoxy)ethanone
• 别名: 2-tert-butyl-6-[(2-methoxyphenoxy)acetyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 16.479189
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7840438
• LogD (pH = 7.4): 2.7840793
• Log P: 2.7840798
• 摩尔折射率: 94.3207 cm^3
• 极化性: 36.463852 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