3,5-dimethyl-4-{7-methylthieno[3,2-d]pyrimidin-4-yl}-1,2-oxazole

• ChemBase编号: 474896
• 分子式: C12H11N3OS
• 平均质量: 245.30024
• 单一同位素质量: 245.06228299
• SMILES: c1(c2c3scc(c3ncn2)C)c(onc1C)C
• Canonical SMILES: Cc1onc(c1c1ncnc2c1scc2C)C
• InChI: InChI=1S/C12H11N3OS/c1-6-4-17-12-10(6)13-5-14-11(12)9-7(2)15-16-8(9)3/h4-5H,1-3H3
• InChIKey: XIRBIVGHHLOTDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-{7-methylthieno[3,2-d]pyrimidin-4-yl}-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-{7-methylthieno[3,2-d]pyrimidin-4-yl}-1,2-oxazole
• 别名: 4-(3,5-dimethyl-4-isoxazolyl)-7-methylthieno[3,2-d]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.553564
• LogD (pH = 7.4): 2.5535843
• Log P: 2.5535846
• 摩尔折射率: 66.679 cm^3
• 极化性: 26.952812 Å^3
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.88
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 1