2-{[2-({4-[ethyl(methyl)amino]pyrimidin-2-yl}oxy)hex-5-en-1-yl](methyl)amino}-N,N-dimethylacetamide

• ChemBase编号: 586829
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1c(nccc1N(CC)C)OC(CN(CC(=O)N(C)C)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1nccc(n1)N(CC)C)CN(CC(=O)N(C)C)C
• InChI: InChI=1S/C18H31N5O2/c1-7-9-10-15(13-22(5)14-17(24)21(3)4)25-18-19-12-11-16(20-18)23(6)8-2/h7,11-12,15H,1,8-10,13-14H2,2-6H3
• InChIKey: OXXNUDJQALTZPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-({4-[ethyl(methyl)amino]pyrimidin-2-yl}oxy)hex-5-en-1-yl](methyl)amino}-N,N-dimethylacetamide
• IUPAC传统名: 2-{[2-({4-[ethyl(methyl)amino]pyrimidin-2-yl}oxy)hex-5-en-1-yl](methyl)amino}-N,N-dimethylacetamide
• 别名: 2-[[2-({4-[ethyl(methyl)amino]pyrimidin-2-yl}oxy)hex-5-en-1-yl](methyl)amino]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5480529
• LogD (pH = 7.4): 2.0640273
• Log P: 2.2914436
• 摩尔折射率: 102.5304 cm^3
• 极化性: 38.63601 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.24
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 11