N4-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

• ChemBase编号: 368476
• 分子式: C11H11N7
• 平均质量: 241.25194
• 单一同位素质量: 241.10759339
• SMILES: n1c2c(c(nc1N)NCc1ccncc1)cn[nH]2
• Canonical SMILES: Nc1nc(NCc2ccncc2)c2c(n1)[nH]nc2
• InChI: InChI=1S/C11H11N7/c12-11-16-9(8-6-15-18-10(8)17-11)14-5-7-1-3-13-4-2-7/h1-4,6H,5H2,(H4,12,14,15,16,17,18)
• InChIKey: SUSRQCAUTJVKQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• IUPAC传统名: N4-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• 别名: N~4~-(4-pyridinylmethyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 8.967565
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.05165493
• LogD (pH = 7.4): 0.13261278
• Log P: 0.1641558
• 摩尔折射率: 70.2994 cm^3
• 极化性: 25.005743 Å^3
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.77
• LOG S: -0.32
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 3