1,3-dimethyl-N-[2-(quinolin-8-yloxy)ethyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 505164
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: c12c(c(nn2C)C)sc(n1)NCCOc1c2ncccc2ccc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCCOc1cccc2c1nccc2)C
• InChI: InChI=1S/C17H17N5OS/c1-11-15-16(22(2)21-11)20-17(24-15)19-9-10-23-13-7-3-5-12-6-4-8-18-14(12)13/h3-8H,9-10H2,1-2H3,(H,19,20)
• InChIKey: WSXMDYWDPMMRGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[2-(quinolin-8-yloxy)ethyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: 1,3-dimethyl-N-[2-(quinolin-8-yloxy)ethyl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: 1,3-dimethyl-N-[2-(quinolin-8-yloxy)ethyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 14.153468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6409595
• LogD (pH = 7.4): 2.6424284
• Log P: 2.6424472
• 摩尔折射率: 104.9663 cm^3
• 极化性: 36.990955 Å^3
• 极化表面积: 64.86 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: 2.79
• LOG S: -5.17
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5