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

• ChemBase编号: 698893
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c12c(c(nc(n1)c1ccncc1)NCC1OCCOC1)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(NCC1COCCO1)nc(n2)c1ccncc1)C
• InChI: InChI=1S/C17H20N6O2/c1-11-14-16(19-9-13-10-24-7-8-25-13)20-15(12-3-5-18-6-4-12)21-17(14)23(2)22-11/h3-6,13H,7-10H2,1-2H3,(H,19,20,21)
• InChIKey: ALVRTMRTLHTVEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.304464
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.98682725
• LogD (pH = 7.4): 0.9889613
• Log P: 0.9889886
• 摩尔折射率: 116.0472 cm^3
• 极化性: 36.1009 Å^3
• 极化表面积: 86.98 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: 6
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.83
• 极化表面积: 86.98 Å^2
• 可自由旋转的化学键: 4