N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 614144
• 分子式: C21H19FN6
• 平均质量: 374.4141632
• 单一同位素质量: 374.16552286
• SMILES: n1c(c2c(nc1c1ccncc1)CNC2)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(c1nc(nc2c1CNC2)c1ccncc1)C
• InChI: InChI=1S/C21H19FN6/c1-28(12-16-9-14-8-15(22)2-3-18(14)25-16)21-17-10-24-11-19(17)26-20(27-21)13-4-6-23-7-5-13/h2-9,24-25H,10-12H2,1H3
• InChIKey: ZUDQPLUITHEVBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.723624
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1740465
• LogD (pH = 7.4): 2.8597133
• Log P: 3.3014357
• 摩尔折射率: 117.792 cm^3
• 极化性: 41.659546 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 1.9
• LOG S: -2.54
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4