3,6-dimethyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 680836
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c12c(c(nc(n1)C)NCc1sc(nc1C)CCC)c(no2)C
• Canonical SMILES: CCCc1sc(c(n1)C)CNc1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C15H19N5OS/c1-5-6-12-17-8(2)11(22-12)7-16-14-13-9(3)20-21-15(13)19-10(4)18-14/h5-7H2,1-4H3,(H,16,18,19)
• InChIKey: CBWALXDNZHVDQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.83301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8110306
• LogD (pH = 7.4): 2.8123794
• Log P: 2.8123968
• 摩尔折射率: 88.033 cm^3
• 极化性: 32.49417 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: 2.41
• LOG S: -4.83
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5