N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 575198
• 分子式: C15H18N6S
• 平均质量: 314.40862
• 单一同位素质量: 314.13136561
• SMILES: c12c(c(nc(n1)C)NCCc1nc3c(s1)CCC3)cnn2C
• Canonical SMILES: Cc1nc(NCCc2sc3c(n2)CCC3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H18N6S/c1-9-18-14(10-8-17-21(2)15(10)19-9)16-7-6-13-20-11-4-3-5-12(11)22-13/h8H,3-7H2,1-2H3,(H,16,18,19)
• InChIKey: BTZQBDSYOUNBSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.160961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2440925
• LogD (pH = 7.4): 2.2494166
• Log P: 2.249485
• 摩尔折射率: 99.2806 cm^3
• 极化性: 32.477352 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: 2.31
• LOG S: -3.47
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4