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

• ChemBase编号: 617611
• 分子式: C17H24N6S
• 平均质量: 344.47766
• 单一同位素质量: 344.1783158
• SMILES: c12c(c(nc(n1)CCC)NC(c1nc(c(s1)C)C)CC)cnn2C
• Canonical SMILES: CCCc1nc(NC(c2sc(c(n2)C)C)CC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H24N6S/c1-6-8-14-21-15(12-9-18-23(5)16(12)22-14)20-13(7-2)17-19-10(3)11(4)24-17/h9,13H,6-8H2,1-5H3,(H,20,21,22)
• InChIKey: LWMJRZMKURDIOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.54296
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.845624
• LogD (pH = 7.4): 3.965322
• Log P: 3.967083
• 摩尔折射率: 110.0793 cm^3
• 极化性: 36.953304 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: 3.75
• LOG S: -5.39
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6