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

• ChemBase编号: 723304
• 分子式: C18H33N5O
• 平均质量: 335.48752
• 单一同位素质量: 335.2685107
• SMILES: n1c(c(cnc1OC(CN(CCN(C)C)C)CCC=C)C)N(C)C
• Canonical SMILES: C=CCCC(Oc1ncc(c(n1)N(C)C)C)CN(CCN(C)C)C
• InChI: InChI=1S/C18H33N5O/c1-8-9-10-16(14-23(7)12-11-21(3)4)24-18-19-13-15(2)17(20-18)22(5)6/h8,13,16H,1,9-12,14H2,2-7H3
• InChIKey: UQPBPOPQBAEWAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{[2-(dimethylamino)ethyl](methyl)amino}hex-5-en-2-yl)oxy]-N,N,5-trimethylpyrimidin-4-amine
• IUPAC传统名: 2-[(1-{[2-(dimethylamino)ethyl](methyl)amino}hex-5-en-2-yl)oxy]-N,N,5-trimethylpyrimidin-4-amine
• 别名: N-(2-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]oxy}hex-5-en-1-yl)-N,N',N'-trimethylethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.13381705
• LogD (pH = 7.4): 1.469746
• Log P: 3.3483088
• 摩尔折射率: 103.1419 cm^3
• 极化性: 38.879692 Å^3
• 极化表面积: 44.73 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: 3.6
• LOG S: -3.71
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 11