N4-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-6-(morpholin-4-yl)pyrimidine-2,4-diamine

• ChemBase编号: 622789
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n1c(cc(nc1N)NCc1cc(no1)CC(C)C)N1CCOCC1
• Canonical SMILES: CC(Cc1noc(c1)CNc1cc(nc(n1)N)N1CCOCC1)C
• InChI: InChI=1S/C16H24N6O2/c1-11(2)7-12-8-13(24-21-12)10-18-14-9-15(20-16(17)19-14)22-3-5-23-6-4-22/h8-9,11H,3-7,10H2,1-2H3,(H3,17,18,19,20)
• InChIKey: HVRXORMYXXODPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• 别名: N~4~-[(3-isobutylisoxazol-5-yl)methyl]-6-morpholin-4-ylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.976225
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.6940495
• LogD (pH = 7.4): 1.900874
• Log P: 2.0233455
• 摩尔折射率: 95.9927 cm^3
• 极化性: 34.03173 Å^3
• 极化表面积: 102.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.5
• 极化表面积: 102.33 Å^2
• 可自由旋转的化学键: 6