N4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

• ChemBase编号: 687331
• 分子式: C15H16N6
• 平均质量: 280.32774
• 单一同位素质量: 280.14364454
• SMILES: c1(nc(nc2c1cn[nH]2)N)NC1c2c(CCC1)cccc2
• Canonical SMILES: Nc1nc(NC2CCCc3c2cccc3)c2c(n1)[nH]nc2
• InChI: InChI=1S/C15H16N6/c16-15-19-13(11-8-17-21-14(11)20-15)18-12-7-3-5-9-4-1-2-6-10(9)12/h1-2,4,6,8,12H,3,5,7H2,(H4,16,17,18,19,20,21)
• InChIKey: PMBVBMOAXHCTNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• IUPAC传统名: N4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• 别名: N~4~-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 5.7019224
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3887134
• LogD (pH = 7.4): 1.763604
• Log P: 2.3706212
• 摩尔折射率: 84.6381 cm^3
• 极化性: 30.612717 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.24
• LOG S: -4.01
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 2