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

• ChemBase编号: 666104
• 分子式: C15H20N6S
• 平均质量: 316.4245
• 单一同位素质量: 316.14701567
• SMILES: c12c(c(nc(n1)CC)NCCc1nc(c(s1)C)C)cnn2C
• Canonical SMILES: CCc1nc(NCCc2sc(c(n2)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H20N6S/c1-5-12-19-14(11-8-17-21(4)15(11)20-12)16-7-6-13-18-9(2)10(3)22-13/h8H,5-7H2,1-4H3,(H,16,19,20)
• InChIKey: NPGPQXASOGISSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.130892
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.712302
• LogD (pH = 7.4): 2.7198226
• Log P: 2.7199192
• 摩尔折射率: 101.1598 cm^3
• 极化性: 33.19776 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.76
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5