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

• ChemBase编号: 675939
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12c(c(nc(n1)c1cnccc1)N(CCC1OCCCC1)C)c(nn2C)C
• Canonical SMILES: CN(c1nc(nc2c1c(C)nn2C)c1cccnc1)CCC1CCCCO1
• InChI: InChI=1S/C20H26N6O/c1-14-17-19(25(2)11-9-16-8-4-5-12-27-16)22-18(15-7-6-10-21-13-15)23-20(17)26(3)24-14/h6-7,10,13,16H,4-5,8-9,11-12H2,1-3H3
• InChIKey: JUUVVRJENVKLHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.779334
• LogD (pH = 7.4): 2.7955294
• Log P: 2.7957397
• 摩尔折射率: 128.2149 cm^3
• 极化性: 40.928204 Å^3
• 极化表面积: 68.96 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: 0
• Log P: 2.12
• LOG S: -3.68
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5