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

• ChemBase编号: 744114
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1c(c2c(nc1c1cnccc1)CNC2)N(CCOc1cc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(OCCN(c2nc(nc3c2CNC3)c2cccnc2)C)cc(c1)C
• InChI: InChI=1S/C22H25N5O/c1-15-9-16(2)11-18(10-15)28-8-7-27(3)22-19-13-24-14-20(19)25-21(26-22)17-5-4-6-23-12-17/h4-6,9-12,24H,7-8,13-14H2,1-3H3
• InChIKey: IMONZAVEOOLNBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9045721
• LogD (pH = 7.4): 3.594146
• Log P: 4.032055
• 摩尔折射率: 122.6336 cm^3
• 极化性: 42.867294 Å^3
• 极化表面积: 63.17 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: 1
• Log P: 2.78
• LOG S: -3.3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6