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

• ChemBase编号: 405583
• 分子式: C14H20N6S
• 平均质量: 304.4138
• 单一同位素质量: 304.14701567
• SMILES: c12nc(sc1c(nn2C)C)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(c1nc2c(s1)c(nn2C)C)Cc1nccn1C
• InChI: InChI=1S/C14H20N6S/c1-5-7-20(9-11-15-6-8-18(11)3)14-16-13-12(21-14)10(2)17-19(13)4/h6,8H,5,7,9H2,1-4H3
• InChIKey: VGMJFMQEQOWZFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7091633
• LogD (pH = 7.4): 2.2404974
• Log P: 2.2581847
• 摩尔折射率: 95.7913 cm^3
• 极化性: 31.971127 Å^3
• 极化表面积: 51.77 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: 3
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.12
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5