N-ethyl-2-{4-[(3-fluoropyridin-4-yl)methyl]piperazin-1-yl}-N-methylpyrimidin-4-amine

• ChemBase编号: 667341
• 分子式: C17H23FN6
• 平均质量: 330.4031232
• 单一同位素质量: 330.19682299
• SMILES: n1c(N2CCN(Cc3c(F)cncc3)CC2)nccc1N(CC)C
• Canonical SMILES: CCN(c1ccnc(n1)N1CCN(CC1)Cc1ccncc1F)C
• InChI: InChI=1S/C17H23FN6/c1-3-22(2)16-5-7-20-17(21-16)24-10-8-23(9-11-24)13-14-4-6-19-12-15(14)18/h4-7,12H,3,8-11,13H2,1-2H3
• InChIKey: COWGNWUKIRFEKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[(3-fluoropyridin-4-yl)methyl]piperazin-1-yl}-N-methylpyrimidin-4-amine
• IUPAC传统名: N-ethyl-2-{4-[(3-fluoropyridin-4-yl)methyl]piperazin-1-yl}-N-methylpyrimidin-4-amine
• 别名: N-ethyl-2-{4-[(3-fluoropyridin-4-yl)methyl]piperazin-1-yl}-N-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0051341
• LogD (pH = 7.4): 2.3429537
• Log P: 2.3924968
• 摩尔折射率: 95.3098 cm^3
• 极化性: 34.703827 Å^3
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.11
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 5