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

• ChemBase编号: 385235
• 分子式: C13H18N6S
• 平均质量: 290.38722
• 单一同位素质量: 290.13136561
• SMILES: c12nc(sc1c(nn2C)C)N(Cc1n(ccn1)C)CC
• Canonical SMILES: CCN(c1nc2c(s1)c(nn2C)C)Cc1nccn1C
• InChI: InChI=1S/C13H18N6S/c1-5-19(8-10-14-6-7-17(10)3)13-15-12-11(20-13)9(2)16-18(12)4/h6-7H,5,8H2,1-4H3
• InChIKey: SLFNXSHMOYLQNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1,3-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N-ethyl-1,3-dimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N-ethyl-1,3-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-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): 1.1866384
• LogD (pH = 7.4): 1.7179749
• Log P: 1.7356622
• 摩尔折射率: 91.2673 cm^3
• 极化性: 30.135141 Å^3
• 极化表面积: 51.77 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: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.56
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4