N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,1,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 768992
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: c12c(nc(nc1N(Cc1cc(n[nH]1)C(C)(C)C)C)C)n(nc2)C
• Canonical SMILES: Cc1nc(N(Cc2[nH]nc(c2)C(C)(C)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H23N7/c1-10-18-14(12-8-17-23(6)15(12)19-10)22(5)9-11-7-13(21-20-11)16(2,3)4/h7-8H,9H2,1-6H3,(H,20,21)
• InChIKey: QGFUFRDUFDVRCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,1,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N,1,6-trimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,1,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.414488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9129179
• LogD (pH = 7.4): 3.0581048
• Log P: 3.0603085
• 摩尔折射率: 103.7439 cm^3
• 极化性: 34.221375 Å^3
• 极化表面积: 75.52 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.78
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4