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

• ChemBase编号: 508709
• 分子式: C14H21N7S
• 平均质量: 319.42844
• 单一同位素质量: 319.15791471
• SMILES: c12c(c(nn2C)C)sc(n1)NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)Nc1nc2c(s1)c(nn2C)C)C
• InChI: InChI=1S/C14H21N7S/c1-8(2)6-10(12-15-7-16-20(12)4)17-14-18-13-11(22-14)9(3)19-21(13)5/h7-8,10H,6H2,1-5H3,(H,17,18)
• InChIKey: MUTQOYOJPXQPGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.129474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2020814
• LogD (pH = 7.4): 2.202583
• Log P: 2.2025974
• 摩尔折射率: 110.6774 cm^3
• 极化性: 32.94229 Å^3
• 极化表面积: 73.45 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: 2.24
• LOG S: -3.44
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5