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

• ChemBase编号: 412607
• 分子式: C18H20N8
• 平均质量: 348.405
• 单一同位素质量: 348.18109268
• SMILES: c12c(c(nc(n1)c1cnccc1)N(CCc1c[nH]nc1)C)c(nn2C)C
• Canonical SMILES: CN(c1nc(nc2c1c(C)nn2C)c1cccnc1)CCc1c[nH]nc1
• InChI: InChI=1S/C18H20N8/c1-12-15-17(25(2)8-6-13-9-20-21-10-13)22-16(14-5-4-7-19-11-14)23-18(15)26(3)24-12/h4-5,7,9-11H,6,8H2,1-3H3,(H,20,21)
• InChIKey: AGNPARAQYQFHBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.512662
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2764723
• LogD (pH = 7.4): 2.2927957
• Log P: 2.2930074
• 摩尔折射率: 123.5488 cm^3
• 极化性: 38.080196 Å^3
• 极化表面积: 88.41 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: 1.5
• LOG S: -3.02
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 5