3-methyl-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 564362
• 分子式: C16H14N6OS
• 平均质量: 338.38696
• 单一同位素质量: 338.0949801
• SMILES: n1c(scc1CCNc1c2c(onc2C)ncn1)c1ccncc1
• Canonical SMILES: Cc1noc2c1c(NCCc1csc(n1)c1ccncc1)ncn2
• InChI: InChI=1S/C16H14N6OS/c1-10-13-14(19-9-20-15(13)23-22-10)18-7-4-12-8-24-16(21-12)11-2-5-17-6-3-11/h2-3,5-6,8-9H,4,7H2,1H3,(H,18,19,20)
• InChIKey: IVKFJFIFNPLRGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3-methyl-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3-methyl-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.405487
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4997451
• LogD (pH = 7.4): 1.5079695
• Log P: 1.508075
• 摩尔折射率: 102.4863 cm^3
• 极化性: 34.65463 Å^3
• 极化表面积: 89.62 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: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.91
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 5