N-[2-(3-chlorophenyl)ethyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 532424
• 分子式: C14H13ClN4O
• 平均质量: 288.73222
• 单一同位素质量: 288.07778874
• SMILES: c12nc(oc1ncnc2NCCc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)CCNc1ncnc2c1nc(o2)C
• InChI: InChI=1S/C14H13ClN4O/c1-9-19-12-13(17-8-18-14(12)20-9)16-6-5-10-3-2-4-11(15)7-10/h2-4,7-8H,5-6H2,1H3,(H,16,17,18)
• InChIKey: FRJJNCNEFFZDRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenyl)ethyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-[2-(3-chlorophenyl)ethyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-[2-(3-chlorophenyl)ethyl]-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 16.369848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.571025
• LogD (pH = 7.4): 2.571293
• Log P: 2.5712965
• 摩尔折射率: 78.4604 cm^3
• 极化性: 29.366917 Å^3
• 极化表面积: 63.84 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: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.17
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 4