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

• ChemBase编号: 539215
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12c(c(nc(n1)c1ccncc1)N(CCCC1OCCC1)C)c(nn2C)C
• Canonical SMILES: CN(c1nc(nc2c1c(C)nn2C)c1ccncc1)CCCC1CCCO1
• InChI: InChI=1S/C20H26N6O/c1-14-17-19(25(2)12-4-6-16-7-5-13-27-16)22-18(15-8-10-21-11-9-15)23-20(17)26(3)24-14/h8-11,16H,4-7,12-13H2,1-3H3
• InChIKey: LDTHHOFJNLPTSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-[3-(oxolan-2-yl)propyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1,3-trimethyl-N-[3-(oxolan-2-yl)propyl]-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1,3-trimethyl-6-(4-pyridinyl)-N-[3-(tetrahydro-2-furanyl)propyl]-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): 2.8336997
• LogD (pH = 7.4): 2.850822
• Log P: 2.8510442
• 摩尔折射率: 128.2585 cm^3
• 极化性: 40.92619 Å^3
• 极化表面积: 68.96 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: 0
• Log P: 1.82
• LOG S: -3.43
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 6