N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 831866
• 分子式: C16H22N8
• 平均质量: 326.39948
• 单一同位素质量: 326.19674274
• SMILES: n1n(c2c(c1C)c(ncn2)NCc1n(cnn1)C1CCCCC1)C
• Canonical SMILES: Cc1nn(c2c1c(ncn2)NCc1nncn1C1CCCCC1)C
• InChI: InChI=1S/C16H22N8/c1-11-14-15(18-9-19-16(14)23(2)22-11)17-8-13-21-20-10-24(13)12-6-4-3-5-7-12/h9-10,12H,3-8H2,1-2H3,(H,17,18,19)
• InChIKey: RRFRCWSWWDZNNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.581673
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.029655932
• LogD (pH = 7.4): 0.771599
• Log P: 0.8042058
• 摩尔折射率: 106.0263 cm^3
• 极化性: 34.475407 Å^3
• 极化表面积: 86.34 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: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.98
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 4