N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 414873
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: n1c(nc2c(c1NCC(c1c(C)cccc1)N(C)C)CNC2)c1cnccc1
• Canonical SMILES: CN(C(c1ccccc1C)CNc1nc(nc2c1CNC2)c1cccnc1)C
• InChI: InChI=1S/C22H26N6/c1-15-7-4-5-9-17(15)20(28(2)3)14-25-22-18-12-24-13-19(18)26-21(27-22)16-8-6-10-23-11-16/h4-11,20,24H,12-14H2,1-3H3,(H,25,26,27)
• InChIKey: UKHYPMSXVQHKSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N~1~,N~1~-dimethyl-1-(2-methylphenyl)-N~2~-[2-(3-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,2-ethanediamine

理论计算性质

JChem

• Acid pKa: 18.36348
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1440299
• LogD (pH = 7.4): 1.2654065
• Log P: 3.075232
• 摩尔折射率: 125.1073 cm^3
• 极化性: 43.813457 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.31
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6