3,6-dimethyl-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 606576
• 分子式: C16H15N7OS
• 平均质量: 353.4016
• 单一同位素质量: 353.10587914
• SMILES: c12c(c(nc(n1)C)NCCc1nc(sc1)c1nccnc1)c(no2)C
• Canonical SMILES: Cc1nc(NCCc2csc(n2)c2nccnc2)c2c(n1)onc2C
• InChI: InChI=1S/C16H15N7OS/c1-9-13-14(20-10(2)21-15(13)24-23-9)19-4-3-11-8-25-16(22-11)12-7-17-5-6-18-12/h5-8H,3-4H2,1-2H3,(H,19,20,21)
• InChIKey: RGMXRCQCIHAKHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3,6-dimethyl-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3,6-dimethyl-N-[2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)ethyl]isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.680006
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4814959
• LogD (pH = 7.4): 1.4816701
• Log P: 1.4816724
• 摩尔折射率: 104.5818 cm^3
• 极化性: 35.56271 Å^3
• 极化表面积: 102.51 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: 7
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.75
• 极化表面积: 102.51 Å^2
• 可自由旋转的化学键: 5