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

• ChemBase编号: 443286
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: c12c(c(nc(n1)C)NCc1nc(oc1)c1ccccc1)c(no2)C
• Canonical SMILES: Cc1nc(NCc2coc(n2)c2ccccc2)c2c(n1)onc2C
• InChI: InChI=1S/C17H15N5O2/c1-10-14-15(19-11(2)20-17(14)24-22-10)18-8-13-9-23-16(21-13)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3,(H,18,19,20)
• InChIKey: QGCWSQCNZCOONR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.426734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.787123
• LogD (pH = 7.4): 2.7872765
• Log P: 2.7872784
• 摩尔折射率: 100.0692 cm^3
• 极化性: 33.74446 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.93
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4