N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 715835
• 分子式: C13H19N7S2
• 平均质量: 337.46686
• 单一同位素质量: 337.11433564
• SMILES: c12c(c(nn2C)C)sc(n1)NCCSc1n(c(nn1)C)CC
• Canonical SMILES: CCn1c(SCCNc2nc3c(s2)c(nn3C)C)nnc1C
• InChI: InChI=1S/C13H19N7S2/c1-5-20-9(3)16-17-13(20)21-7-6-14-12-15-11-10(22-12)8(2)18-19(11)4/h5-7H2,1-4H3,(H,14,15)
• InChIKey: YGIRAVKKTXXPBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 14.73461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3188841
• LogD (pH = 7.4): 1.3198602
• Log P: 1.3198726
• 摩尔折射率: 104.2742 cm^3
• 极化性: 34.119106 Å^3
• 极化表面积: 73.45 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: 2.47
• LOG S: -3.77
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6