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

• ChemBase编号: 480567
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: c12c(c(nc(n1)c1cnccc1)NCCc1ccncc1)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(NCCc1ccncc1)nc(n2)c1cccnc1)C
• InChI: InChI=1S/C19H19N7/c1-13-16-18(22-11-7-14-5-9-20-10-6-14)23-17(15-4-3-8-21-12-15)24-19(16)26(2)25-13/h3-6,8-10,12H,7,11H2,1-2H3,(H,22,23,24)
• InChIKey: MOCKKZAFARQWAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.87782
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8039469
• LogD (pH = 7.4): 2.1003432
• Log P: 2.106309
• 摩尔折射率: 123.4697 cm^3
• 极化性: 38.53681 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -1.43
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5