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

• ChemBase编号: 695959
• 分子式: C14H19N7S
• 平均质量: 317.41256
• 单一同位素质量: 317.14226464
• SMILES: c12c(c(nc(n1)CCC)NCCc1nc(sc1)N)cnn2C
• Canonical SMILES: CCCc1nc(NCCc2csc(n2)N)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H19N7S/c1-3-4-11-19-12(10-7-17-21(2)13(10)20-11)16-6-5-9-8-22-14(15)18-9/h7-8H,3-6H2,1-2H3,(H2,15,18)(H,16,19,20)
• InChIKey: UAMXSTUCGRQBCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.932623
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0818415
• LogD (pH = 7.4): 2.164687
• Log P: 2.1658568
• 摩尔折射率: 100.4375 cm^3
• 极化性: 32.66408 Å^3
• 极化表面积: 94.54 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: 2
• Log P: 1.63
• LOG S: -2.91
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 6