6-ethyl-1-methyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 451357
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c12c(c(nc(n1)CC)N[C@H](c1ncccc1C)C)cnn2C
• Canonical SMILES: CCc1nc(N[C@H](c2ncccc2C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H20N6/c1-5-13-20-15(12-9-18-22(4)16(12)21-13)19-11(3)14-10(2)7-6-8-17-14/h6-9,11H,5H2,1-4H3,(H,19,20,21)/t11-/m0/s1
• InChIKey: YUSCAMJKGDCUEK-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-1-methyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-1-methyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-ethyl-1-methyl-N-[(1S)-1-(3-methyl-2-pyridinyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.159676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7142012
• LogD (pH = 7.4): 2.8520463
• Log P: 2.8540921
• 摩尔折射率: 99.1332 cm^3
• 极化性: 32.83411 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -1.5
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4