6-ethyl-N4-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N2,N2-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 700961
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(nc(cc(n1)CC)NCc1onc(c1)CC)N(C)C
• Canonical SMILES: CCc1noc(c1)CNc1cc(CC)nc(n1)N(C)C
• InChI: InChI=1S/C14H21N5O/c1-5-10-8-13(17-14(16-10)19(3)4)15-9-12-7-11(6-2)18-20-12/h7-8H,5-6,9H2,1-4H3,(H,15,16,17)
• InChIKey: TVFQXCHTNVEEDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N4-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N2,N2-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: 6-ethyl-N4-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N2,N2-dimethylpyrimidine-2,4-diamine
• 别名: 6-ethyl-N~4~-[(3-ethylisoxazol-5-yl)methyl]-N~2~,N~2~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.81195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8583522
• LogD (pH = 7.4): 2.1659384
• Log P: 2.5766327
• 摩尔折射率: 81.9731 cm^3
• 极化性: 29.1347 Å^3
• 极化表面积: 67.08 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.48
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6