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

• ChemBase编号: 391778
• 分子式: C22H21N5
• 平均质量: 355.43564
• 单一同位素质量: 355.1796957
• SMILES: c1(cn(c2c1cccc2)C)CN1Cc2c(nc(nc2c2ccccc2)N)C1
• Canonical SMILES: Nc1nc2CN(Cc2c(n1)c1ccccc1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C22H21N5/c1-26-11-16(17-9-5-6-10-20(17)26)12-27-13-18-19(14-27)24-22(23)25-21(18)15-7-3-2-4-8-15/h2-11H,12-14H2,1H3,(H2,23,24,25)
• InChIKey: YVJOTELRXRZXEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.354164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2892802
• LogD (pH = 7.4): 3.6209984
• Log P: 3.7536783
• 摩尔折射率: 109.3038 cm^3
• 极化性: 43.63175 Å^3
• 极化表面积: 59.97 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: 3
• 质子供体: 1
• Log P: 3.66
• LOG S: -3.91
• 极化表面积: 59.97 Å^2
• 可自由旋转的化学键: 3