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

• ChemBase编号: 665382
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)NC(COc1c(cccc1C)C)C
• Canonical SMILES: CC(Nc1nc(nc2c1CNC2)c1ccncc1)COc1c(C)cccc1C
• InChI: InChI=1S/C22H25N5O/c1-14-5-4-6-15(2)20(14)28-13-16(3)25-22-18-11-24-12-19(18)26-21(27-22)17-7-9-23-10-8-17/h4-10,16,24H,11-13H2,1-3H3,(H,25,26,27)
• InChIKey: LDLRBZNCFNYKBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.495434
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6628988
• LogD (pH = 7.4): 3.3506334
• Log P: 3.796758
• 摩尔折射率: 122.8176 cm^3
• 极化性: 42.86756 Å^3
• 极化表面积: 71.96 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: 2.21
• LOG S: -2.82
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 6