1-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2,2,3-trimethylbut-3-en-1-one

• ChemBase编号: 352378
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)C(C(=C)C)(C)C)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)C(C(=C)C)(C)C
• InChI: InChI=1S/C21H25N3O2/c1-14(2)21(3,4)20(25)24-12-16-11-22-19(23-18(16)13-24)10-15-6-8-17(26-5)9-7-15/h6-9,11H,1,10,12-13H2,2-5H3
• InChIKey: LWSDBJIZVZAJDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2,2,3-trimethylbut-3-en-1-one
• IUPAC传统名: 1-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2,2,3-trimethylbut-3-en-1-one
• 别名: 2-(4-methoxybenzyl)-6-(2,2,3-trimethylbut-3-enoyl)-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): 3.4988835
• LogD (pH = 7.4): 3.498899
• Log P: 3.4988992
• 摩尔折射率: 102.0076 cm^3
• 极化性: 39.21602 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: 2.64
• LOG S: -4.02
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5