[(2-ethylpyrimidin-4-yl)methyl](methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine

• ChemBase编号: 864128
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: n1(c(ncc1)CCCN(Cc1nc(ncc1)CC)C)C
• Canonical SMILES: CCc1nccc(n1)CN(CCCc1nccn1C)C
• InChI: InChI=1S/C15H23N5/c1-4-14-16-8-7-13(18-14)12-19(2)10-5-6-15-17-9-11-20(15)3/h7-9,11H,4-6,10,12H2,1-3H3
• InChIKey: WXKLXCBRICIJDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethylpyrimidin-4-yl)methyl](methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine
• IUPAC传统名: [(2-ethylpyrimidin-4-yl)methyl](methyl)[3-(1-methylimidazol-2-yl)propyl]amine
• 别名: N-[(2-ethylpyrimidin-4-yl)methyl]-N-methyl-3-(1-methyl-1H-imidazol-2-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2180754
• LogD (pH = 7.4): 1.1330711
• Log P: 1.7317513
• 摩尔折射率: 81.2396 cm^3
• 极化性: 30.96779 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.42
• LOG S: -0.55
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7