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

• ChemBase编号: 420631
• 分子式: C19H19N7S
• 平均质量: 377.46606
• 单一同位素质量: 377.14226464
• SMILES: c12nc(nc(c1cnn2C)NCCc1nc2c(s1)CCC2)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCc1sc2c(n1)CCC2)c1ccncc1
• InChI: InChI=1S/C19H19N7S/c1-26-19-13(11-22-26)18(24-17(25-19)12-5-8-20-9-6-12)21-10-7-16-23-14-3-2-4-15(14)27-16/h5-6,8-9,11H,2-4,7,10H2,1H3,(H,21,24,25)
• InChIKey: DYZXRKWSTXRKDA-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-methyl-6-(pyridin-4-yl)-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-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.87553
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8518744
• LogD (pH = 7.4): 2.8589666
• Log P: 2.8590574
• 摩尔折射率: 127.9104 cm^3
• 极化性: 40.072792 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -5.04
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5