N-ethyl-6-{4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl}-N-methylpyrimidin-4-amine

• ChemBase编号: 563799
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: c1(cc(ncn1)N(CC)C)N1CCN(Cc2c(cc(cc2)OC)F)CC1
• Canonical SMILES: CCN(c1ncnc(c1)N1CCN(CC1)Cc1ccc(cc1F)OC)C
• InChI: InChI=1S/C19H26FN5O/c1-4-23(2)18-12-19(22-14-21-18)25-9-7-24(8-10-25)13-15-5-6-16(26-3)11-17(15)20/h5-6,11-12,14H,4,7-10,13H2,1-3H3
• InChIKey: JQQBMXSWHAOHHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-{4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl}-N-methylpyrimidin-4-amine
• IUPAC传统名: N-ethyl-6-{4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl}-N-methylpyrimidin-4-amine
• 别名: N-ethyl-6-[4-(2-fluoro-4-methoxybenzyl)piperazin-1-yl]-N-methylpyrimidin-4-amine

理论计算性质

JChem

• Log P: 3.3681695
• 摩尔折射率: 104.2974 cm^3
• 极化性: 38.111492 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3188034
• LogD (pH = 7.4): 3.248754

Provided by Chembridge

• Log P: 3.24
• LOG S: -3.58
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0