[(2-ethylpyrimidin-4-yl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 373503
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: N(C(c1ncncc1)C)(Cc1nc(ncc1)CC)C
• Canonical SMILES: CCc1nccc(n1)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C14H19N5/c1-4-14-16-8-5-12(18-14)9-19(3)11(2)13-6-7-15-10-17-13/h5-8,10-11H,4,9H2,1-3H3
• InChIKey: VDCVEZHLBOUPFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethylpyrimidin-4-yl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: [(2-ethylpyrimidin-4-yl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-[(2-ethylpyrimidin-4-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4315022
• LogD (pH = 7.4): 1.6860671
• Log P: 1.690504
• 摩尔折射率: 75.2427 cm^3
• 极化性: 28.83575 Å^3

Provided by Chembridge

• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: -0.09
• LOG S: -1.3