1,3-dimethyl-N-[1-(6-methylpyridin-2-yl)ethyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 865003
• 分子式: C14H17N5S
• 平均质量: 287.38328
• 单一同位素质量: 287.12046657
• SMILES: c12c(c(nn2C)C)sc(n1)NC(c1nc(ccc1)C)C
• Canonical SMILES: Cc1cccc(n1)C(Nc1nc2c(s1)c(nn2C)C)C
• InChI: InChI=1S/C14H17N5S/c1-8-6-5-7-11(15-8)9(2)16-14-17-13-12(20-14)10(3)18-19(13)4/h5-7,9H,1-4H3,(H,16,17)
• InChIKey: ZBXHVVOJSQAVRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[1-(6-methylpyridin-2-yl)ethyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: 1,3-dimethyl-N-[1-(6-methylpyridin-2-yl)ethyl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: 1,3-dimethyl-N-[1-(6-methylpyridin-2-yl)ethyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 13.11164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1246128
• LogD (pH = 7.4): 2.1290917
• Log P: 2.12915
• 摩尔折射率: 91.5117 cm^3
• 极化性: 30.566132 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -1.93
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3