N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 711313
• 分子式: C16H22N6S
• 平均质量: 330.45108
• 单一同位素质量: 330.16266573
• SMILES: c12c(c(nc(n1)CCC)NCc1sc(nc1CC)C)cnn2C
• Canonical SMILES: CCCc1nc(NCc2sc(nc2CC)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H22N6S/c1-5-7-14-20-15(11-8-18-22(4)16(11)21-14)17-9-13-12(6-2)19-10(3)23-13/h8H,5-7,9H2,1-4H3,(H,17,20,21)
• InChIKey: SJWZPNPQUXGNSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.063683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.006446
• LogD (pH = 7.4): 3.1381953
• Log P: 3.1401584
• 摩尔折射率: 105.5298 cm^3
• 极化性: 35.112827 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.98
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6