N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 316158
• 分子式: C16H22N6S
• 平均质量: 330.45108
• 单一同位素质量: 330.16266573
• SMILES: c12c(c(nc(n2)C)NCc2nc(cs2)C(C)(C)C)c(nn1C)C
• Canonical SMILES: Cc1nc(NCc2scc(n2)C(C)(C)C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C16H22N6S/c1-9-13-14(18-10(2)19-15(13)22(6)21-9)17-7-12-20-11(8-23-12)16(3,4)5/h8H,7H2,1-6H3,(H,17,18,19)
• InChIKey: NARJRNTWPOHFGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.115618
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1826642
• LogD (pH = 7.4): 3.1830342
• Log P: 3.183039
• 摩尔折射率: 105.0711 cm^3
• 极化性: 35.115456 Å^3
• 极化表面积: 68.52 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: 3.04
• LOG S: -4.21
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4