4-[3-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)propyl]-1,3-thiazol-2-amine

• ChemBase编号: 592617
• 分子式: C15H21N7S
• 平均质量: 331.43914
• 单一同位素质量: 331.15791471
• SMILES: c12c(c(nc(n1)CCC)NCCCc1nc(sc1)N)cnn2C
• Canonical SMILES: CCCc1nc(NCCCc2csc(n2)N)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H21N7S/c1-3-5-12-20-13(11-8-18-22(2)14(11)21-12)17-7-4-6-10-9-23-15(16)19-10/h8-9H,3-7H2,1-2H3,(H2,16,19)(H,17,20,21)
• InChIKey: CVFHWNVLUYQVIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.95642
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.349041
• LogD (pH = 7.4): 2.4388766
• Log P: 2.4401565
• 摩尔折射率: 105.1925 cm^3
• 极化性: 34.499 Å^3
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -4.54
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 7