2,5-dimethyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 510344
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c12c(nc(nc2NCc2sc(nc2C)CCC)C)oc(n1)C
• Canonical SMILES: CCCc1nc(c(s1)CNc1nc(C)nc2c1nc(o2)C)C
• InChI: InChI=1S/C15H19N5OS/c1-5-6-12-17-8(2)11(22-12)7-16-14-13-15(19-9(3)18-14)21-10(4)20-13/h5-7H2,1-4H3,(H,16,18,19)
• InChIKey: XVGCZDJXVLIABR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl][1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 14.928415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7425027
• LogD (pH = 7.4): 2.7437036
• Log P: 2.7437189
• 摩尔折射率: 86.7776 cm^3
• 极化性: 32.491917 Å^3
• 极化表面积: 76.73 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: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -4.83
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5