(2-methoxyethyl)(methyl)(2-{[6-(piperidin-1-yl)pyrimidin-4-yl]oxy}hex-5-en-1-yl)amine

• ChemBase编号: 782623
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(cc(ncn1)OC(CN(CCOC)C)CCC=C)N1CCCCC1
• Canonical SMILES: C=CCCC(Oc1ncnc(c1)N1CCCCC1)CN(CCOC)C
• InChI: InChI=1S/C19H32N4O2/c1-4-5-9-17(15-22(2)12-13-24-3)25-19-14-18(20-16-21-19)23-10-7-6-8-11-23/h4,14,16-17H,1,5-13,15H2,2-3H3
• InChIKey: TZWLMNIQZKQUAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)(methyl)(2-{[6-(piperidin-1-yl)pyrimidin-4-yl]oxy}hex-5-en-1-yl)amine
• IUPAC传统名: (2-methoxyethyl)(methyl)(2-{[6-(piperidin-1-yl)pyrimidin-4-yl]oxy}hex-5-en-1-yl)amine
• 别名: (2-methoxyethyl)methyl{2-[(6-piperidin-1-ylpyrimidin-4-yl)oxy]hex-5-en-1-yl}amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5765485
• LogD (pH = 7.4): 2.336052
• Log P: 3.535305
• 摩尔折射率: 103.6346 cm^3
• 极化性: 39.223522 Å^3
• 极化表面积: 50.72 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: 2.65
• LOG S: -3.0
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 11