1-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)-3-(3-methoxyphenoxy)propan-2-ol

• ChemBase编号: 344445
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c12c(nc(nc2NCC(COc2cc(OC)ccc2)O)C)oc(n1)C
• Canonical SMILES: COc1cccc(c1)OCC(CNc1nc(C)nc2c1nc(o2)C)O
• InChI: InChI=1S/C17H20N4O4/c1-10-19-16(15-17(20-10)25-11(2)21-15)18-8-12(22)9-24-14-6-4-5-13(7-14)23-3/h4-7,12,22H,8-9H2,1-3H3,(H,18,19,20)
• InChIKey: IEBKJQAGCPZJHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.049577
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.5534827
• LogD (pH = 7.4): 1.55349
• Log P: 1.5534903
• 摩尔折射率: 91.8903 cm^3
• 极化性: 35.02579 Å^3
• 极化表面积: 102.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.51
• 极化表面积: 102.53 Å^2
• 可自由旋转的化学键: 7