3-fluoro-4-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine

• ChemBase编号: 545747
• 分子式: C19H17FN4O
• 平均质量: 336.3628832
• 单一同位素质量: 336.1386394
• SMILES: N1(Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1)c1c(F)cncc1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)c1ccncc1F
• InChI: InChI=1S/C19H17FN4O/c1-25-15-4-2-13(3-5-15)8-19-22-9-14-11-24(12-17(14)23-19)18-6-7-21-10-16(18)20/h2-7,9-10H,8,11-12H2,1H3
• InChIKey: KJMTVCKORCERPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine
• IUPAC传统名: 3-fluoro-4-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine
• 别名: 6-(3-fluoropyridin-4-yl)-2-(4-methoxybenzyl)-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): 2.2729664
• LogD (pH = 7.4): 2.8939214
• Log P: 2.9229028
• 摩尔折射率: 93.6649 cm^3
• 极化性: 34.855537 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.36
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4