6-[(4-fluoro-3-methoxyphenyl)methyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 555340
• 分子式: C16H18FN3O2
• 平均质量: 303.3314232
• 单一同位素质量: 303.13830505
• SMILES: c12c(=O)n(c(nc1CN(C2)Cc1cc(c(cc1)F)OC)C)C
• Canonical SMILES: COc1cc(ccc1F)CN1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C16H18FN3O2/c1-10-18-14-9-20(8-12(14)16(21)19(10)2)7-11-4-5-13(17)15(6-11)22-3/h4-6H,7-9H2,1-3H3
• InChIKey: VYKKUXJVWQYCIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-fluoro-3-methoxyphenyl)methyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-[(4-fluoro-3-methoxyphenyl)methyl]-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-(4-fluoro-3-methoxybenzyl)-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.51550376
• LogD (pH = 7.4): 0.91298616
• Log P: 0.92136157
• 摩尔折射率: 82.4987 cm^3
• 极化性: 30.865936 Å^3
• 极化表面积: 45.14 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: 0
• Log P: 1.84
• LOG S: -2.98
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3