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

• ChemBase编号: 563724
• 分子式: C17H30FN5O
• 平均质量: 339.4514032
• 单一同位素质量: 339.24343883
• SMILES: n1c(c(cnc1OC(CN(CCN(C)C)C)CCC=C)F)N(C)C
• Canonical SMILES: C=CCCC(Oc1ncc(c(n1)N(C)C)F)CN(CCN(C)C)C
• InChI: InChI=1S/C17H30FN5O/c1-7-8-9-14(13-23(6)11-10-21(2)3)24-17-19-12-15(18)16(20-17)22(4)5/h7,12,14H,1,8-11,13H2,2-6H3
• InChIKey: PJWUUDGYXSGLGG-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]-5-fluoro-N,N-dimethylpyrimidin-4-amine
• IUPAC传统名: 2-[(1-{[2-(dimethylamino)ethyl](methyl)amino}hex-5-en-2-yl)oxy]-5-fluoro-N,N-dimethylpyrimidin-4-amine
• 别名: N-(2-{[4-(dimethylamino)-5-fluoropyrimidin-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): -0.49500123
• LogD (pH = 7.4): 1.1033407
• Log P: 2.9775894
• 摩尔折射率: 98.3171 cm^3
• 极化性: 36.773758 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: 3.73
• LOG S: -3.85
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 11