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

• ChemBase编号: 703991
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: n1(nc(c(c1C)CC)C)CCNc1nc(nc2c1CNC2)c1cnccc1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNc1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C20H25N7/c1-4-16-13(2)26-27(14(16)3)9-8-23-20-17-11-22-12-18(17)24-19(25-20)15-6-5-7-21-10-15/h5-7,10,22H,4,8-9,11-12H2,1-3H3,(H,23,24,25)
• InChIKey: NUYMFDDHBRUSAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.503561
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.06628398
• LogD (pH = 7.4): 1.7604403
• Log P: 2.2027597
• 摩尔折射率: 130.14 cm^3
• 极化性: 40.66457 Å^3
• 极化表面积: 80.55 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: 1.27
• LOG S: -1.93
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 6