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

• ChemBase编号: 528958
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(c2nc(c3c(n2)CNC3)NCc2c(OC)cccc2)c[nH]c2c1cccc2
• Canonical SMILES: COc1ccccc1CNc1nc(nc2c1CNC2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H21N5O/c1-28-20-9-5-2-6-14(20)10-25-21-17-11-23-13-19(17)26-22(27-21)16-12-24-18-8-4-3-7-15(16)18/h2-9,12,23-24H,10-11,13H2,1H3,(H,25,26,27)
• InChIKey: HPPHPACYCLZWII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.584416
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5469232
• LogD (pH = 7.4): 3.2299356
• Log P: 3.6707292
• 摩尔折射率: 122.0834 cm^3
• 极化性: 43.640217 Å^3
• 极化表面积: 74.86 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: 3
• Log P: 1.85
• LOG S: -2.48
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 5