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

• ChemBase编号: 839238
• 分子式: C13H19N7S
• 平均质量: 305.40186
• 单一同位素质量: 305.14226464
• SMILES: c12c(c(nn2C)C)sc(n1)NC(c1ncnn1C)C(C)C
• Canonical SMILES: CC(C(c1ncnn1C)Nc1nc2c(s1)c(nn2C)C)C
• InChI: InChI=1S/C13H19N7S/c1-7(2)9(11-14-6-15-19(11)4)16-13-17-12-10(21-13)8(3)18-20(12)5/h6-7,9H,1-5H3,(H,16,17)
• InChIKey: OHZMFPLVLLJBRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.0179205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8354685
• LogD (pH = 7.4): 1.835966
• Log P: 1.8359824
• 摩尔折射率: 105.9994 cm^3
• 极化性: 31.108871 Å^3
• 极化表面积: 73.45 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: 1.71
• LOG S: -2.89
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4