6-[(4-methoxy-2,3-dimethylphenyl)methyl]-2-methyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 788775
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c12c(nc([nH]c1=O)C)CN(C2)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1Cc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C17H21N3O2/c1-10-11(2)16(22-4)6-5-13(10)7-20-8-14-15(9-20)18-12(3)19-17(14)21/h5-6H,7-9H2,1-4H3,(H,18,19,21)
• InChIKey: XNHYQNHTURKBEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-methoxy-2,3-dimethylphenyl)methyl]-2-methyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-[(4-methoxy-2,3-dimethylphenyl)methyl]-2-methyl-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-(4-methoxy-2,3-dimethylbenzyl)-2-methyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.1913185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4056043
• LogD (pH = 7.4): 1.5044935
• Log P: 1.5818263
• 摩尔折射率: 87.468 cm^3
• 极化性: 32.867092 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.51
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3