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

• ChemBase编号: 570061
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: n1c(nc(c(c1NCC1ON=C(C1)CC)C)C)N(C)C
• Canonical SMILES: CCC1=NOC(C1)CNc1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C14H23N5O/c1-6-11-7-12(20-18-11)8-15-13-9(2)10(3)16-14(17-13)19(4)5/h12H,6-8H2,1-5H3,(H,15,16,17)
• InChIKey: ICPRCNIWRMVUBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.810951
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8571177
• LogD (pH = 7.4): 2.1837337
• Log P: 2.5694325
• 摩尔折射率: 82.2041 cm^3
• 极化性: 29.775286 Å^3
• 极化表面积: 62.64 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: 2.97
• LOG S: -3.76
• 极化表面积: 62.64 Å^2
• 可自由旋转的化学键: 5