2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)-N-(2-methoxy-5-methylphenyl)acetamide

• ChemBase编号: 402101
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c12c(nc(nc2NCC(=O)Nc2c(ccc(c2)C)OC)C)oc(n1)C
• Canonical SMILES: COc1ccc(cc1NC(=O)CNc1nc(C)nc2c1nc(o2)C)C
• InChI: InChI=1S/C17H19N5O3/c1-9-5-6-13(24-4)12(7-9)22-14(23)8-18-16-15-17(20-10(2)19-16)25-11(3)21-15/h5-7H,8H2,1-4H3,(H,22,23)(H,18,19,20)
• InChIKey: YOEYLBQWMABSPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)-N-(2-methoxy-5-methylphenyl)acetamide
• IUPAC传统名: 2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)-N-(2-methoxy-5-methylphenyl)acetamide
• 别名: 2-[(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]-N-(2-methoxy-5-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.996011
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1002176
• LogD (pH = 7.4): 2.1002138
• Log P: 2.1002245
• 摩尔折射率: 94.7787 cm^3
• 极化性: 34.842167 Å^3
• 极化表面积: 102.17 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: 6
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.21
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 5