N4,N4,5-trimethyl-N2-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 824933
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: n1c(c(cnc1NCc1cc(no1)C(C)C)C)N(C)C
• Canonical SMILES: CC(c1noc(c1)CNc1ncc(c(n1)N(C)C)C)C
• InChI: InChI=1S/C14H21N5O/c1-9(2)12-6-11(20-18-12)8-16-14-15-7-10(3)13(17-14)19(4)5/h6-7,9H,8H2,1-5H3,(H,15,16,17)
• InChIKey: DWWRJKVWCSJLKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4,5-trimethyl-N2-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N2-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• 别名: N~2~-[(3-isopropylisoxazol-5-yl)methyl]-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.360338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6564972
• LogD (pH = 7.4): 2.6892486
• Log P: 2.8011343
• 摩尔折射率: 82.3704 cm^3
• 极化性: 29.135872 Å^3
• 极化表面积: 67.08 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.37
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5